GENERAL INFO

Title: scl2_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321984
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: Cl2S
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies


JOB |

Energies

Energy Value Units
Zero-point correction 0.002738 Eh
Thermal correction to Energy 0.006581 Eh
Thermal correction to Enthalpy 0.007525 Eh
Thermal correction to Gibbs Free Energy -0.024552 Eh
Sum of electronic and zero-point Energies -1318.107174 Eh
Sum of electronic and thermal Energies -1318.103331 Eh
Sum of electronic and thermal Enthalpies -1318.102387 Eh
Sum of electronic and thermal Free Energies -1318.134464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7105 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5197 -36.3068 -35.3494 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -1318.109912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7105 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5197 -36.3068 -35.3494 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -1318.109912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7105 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5197 -36.3068 -35.3494 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -1318.109912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7105 0.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5197 -36.3068 -35.3494 0.0000 0.0000 0.0000

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