GENERAL INFO

Title: 000087012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 S 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2427.14856814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2743 0.0005 -0.0001 2.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5328 -90.4293 -87.0329 -0.0023 0.0003 -1.6001

JOB |

Energies

Energy Value Units
SCF Done: -2427.14857433 Eh
Zero-point correction 0.034106 Eh
Thermal correction to Energy 0.044187 Eh
Thermal correction to Enthalpy 0.045131 Eh
Thermal correction to Gibbs Free Energy -0.003256 Eh
Sum of electronic and zero-point Energies -2427.114469 Eh
Sum of electronic and thermal Energies -2427.104387 Eh
Sum of electronic and thermal Enthalpies -2427.103443 Eh
Sum of electronic and thermal Free Energies -2427.151830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2743 -0.0001 0.0000 2.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6872 -90.3832 -87.0791 -0.0001 -0.0002 1.6476

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