GENERAL INFO

Title: 000136896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 S 2
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: -1067.11319615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 -1.4888 1.2298 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3251 -61.4753 -72.4029 3.2780 6.1471 2.8597

JOB |

Energies

Energy Value Units
SCF Done: -1067.11318017 Eh
Zero-point correction 0.124760 Eh
Thermal correction to Energy 0.133941 Eh
Thermal correction to Enthalpy 0.134885 Eh
Thermal correction to Gibbs Free Energy 0.089737 Eh
Sum of electronic and zero-point Energies -1066.988420 Eh
Sum of electronic and thermal Energies -1066.979239 Eh
Sum of electronic and thermal Enthalpies -1066.978295 Eh
Sum of electronic and thermal Free Energies -1067.023444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 1.0370 1.6200 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9009 -61.0538 -72.4871 5.0153 -5.1983 0.4429

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