GENERAL INFO

Title: /HSO4_- HSO4_-_Scan2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322451
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: HO4S
Calculation type: Geometry optimization Minimum
Method(s): RHF RMP2-FC RB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -697.526872799 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9829 -0.3949 -0.0078 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3617 -44.0200 -44.1731 0.6662 0.0332 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -697.546071286 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0844 -0.3738 0.0084 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4582 -45.4657 -45.6698 -0.7644 0.0354 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -697.519337643 Eh

alpha-alpha T2 = 0.3685906349e-01 E2 = -0.1234252966e+00
alpha-beta T2 = 0.1808529646e+00 E2 = -0.6226432185e+00
beta-beta T2 = 0.3685906349e-01 E2 = -0.1234252966e+00
ANorm 0.1120076378e+01
E2 -0.8694938116e+00
EUMP2 -0.69838883145421e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6459 -0.7420 0.0046 2.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2243 -44.3314 -44.5944 -1.4476 0.0232 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -697.536860339 Eh

alpha-alpha T2 = 0.3974635393e-01 E2 = -0.1275851367e+00
alpha-beta T2 = 0.1926789693e+00 E2 = -0.6409123076e+00
beta-beta T2 = 0.3974635393e-01 E2 = -0.1275851367e+00
ANorm 0.1127905881e+01
E2 -0.8960825810e+00
EUMP2 -0.69843294291995e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7195 -0.7943 0.0074 2.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5104 -45.7999 -46.1856 -1.8202 0.0325 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -697.525987231 Eh

alpha-alpha T2 = 0.3693841255e-01 E2 = -0.1238497004e+00
alpha-beta T2 = 0.1812953590e+00 E2 = -0.6267526936e+00
beta-beta T2 = 0.3693841255e-01 E2 = -0.1238497004e+00
ANorm 0.1120344672e+01
E2 -0.8744520945e+00
EUMP2 -0.69840043932513e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6394 -0.7259 0.0062 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2576 -44.2929 -44.5626 -1.3827 0.0271 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -697.543586219 Eh

alpha-alpha T2 = 0.3983973900e-01 E2 = -0.1280279104e+00
alpha-beta T2 = 0.1931783129e+00 E2 = -0.6450477066e+00
beta-beta T2 = 0.3983973900e-01 E2 = -0.1280279104e+00
ANorm 0.1128209994e+01
E2 -0.9011035273e+00
EUMP2 -0.69844468974640e+03
Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6949 -0.7925 0.0065 2.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5819 -45.7582 -46.1447 -1.7929 0.0282 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -699.686642395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 -0.7070 0.0031 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1796 -43.1690 -43.4526 -1.5535 0.0156 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -699.724495615 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4166 -0.7938 0.0061 2.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3181 -45.6502 -46.0987 -2.0017 0.0282 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -699.692209078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3691 -0.6710 -0.0057 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1893 -43.1516 -43.4281 1.4540 0.0238 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -699.730204990 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4069 -0.7615 0.0053 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3476 -45.6427 -46.0690 -1.9010 0.0250 -0.0055

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