GENERAL INFO

Title: 000138056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 S 3
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: -1501.92073550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 0.0820 -0.8398 0.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6635 -87.0269 -83.9403 4.8968 2.9630 -1.0758

JOB |

Energies

Energy Value Units
SCF Done: -1501.92071522 Eh
Zero-point correction 0.112252 Eh
Thermal correction to Energy 0.122708 Eh
Thermal correction to Enthalpy 0.123652 Eh
Thermal correction to Gibbs Free Energy 0.073118 Eh
Sum of electronic and zero-point Energies -1501.808463 Eh
Sum of electronic and thermal Energies -1501.798007 Eh
Sum of electronic and thermal Enthalpies -1501.797063 Eh
Sum of electronic and thermal Free Energies -1501.847597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 -0.5920 0.6068 0.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5062 -86.1770 -84.7737 -5.2424 -1.3644 -2.2860

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