GENERAL INFO

Title: 000141365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 1 S 1
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: -705.004692312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6067 -0.5441 1.7189 2.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0338 -49.1269 -55.3280 -1.3769 5.0448 1.1678

JOB |

Energies

Energy Value Units
SCF Done: -705.004689949 Eh
Zero-point correction 0.102535 Eh
Thermal correction to Energy 0.110110 Eh
Thermal correction to Enthalpy 0.111054 Eh
Thermal correction to Gibbs Free Energy 0.069733 Eh
Sum of electronic and zero-point Energies -704.902155 Eh
Sum of electronic and thermal Energies -704.894580 Eh
Sum of electronic and thermal Enthalpies -704.893636 Eh
Sum of electronic and thermal Free Energies -704.934957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 -0.4143 1.7377 2.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9209 -49.1036 -55.3955 -1.0364 4.5432 0.8837

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