GENERAL INFO

Title: /HSO4_- HSO4_-_Scan3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322450
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: HO4S
Calculation type: Single point Minimum
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -699.686878722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3481 -0.3124 -0.0026 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5658 -43.2754 -43.1846 -0.4635 -0.5819 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -699.692576852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3443 -0.3290 -0.0670 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6090 -43.2321 -43.1536 -0.5145 -0.7102 0.0067

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