GENERAL INFO

Title: 000066728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2 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: -1010.92608310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 -0.6812 2.8433 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7172 -87.5905 -99.6523 -1.7799 10.6022 6.8147

JOB |

Energies

Energy Value Units
SCF Done: -1010.92608522 Eh
Zero-point correction 0.186524 Eh
Thermal correction to Energy 0.199911 Eh
Thermal correction to Enthalpy 0.200855 Eh
Thermal correction to Gibbs Free Energy 0.143224 Eh
Sum of electronic and zero-point Energies -1010.739561 Eh
Sum of electronic and thermal Energies -1010.726175 Eh
Sum of electronic and thermal Enthalpies -1010.725231 Eh
Sum of electronic and thermal Free Energies -1010.782861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8844 0.9595 2.7560 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5392 -84.8473 -101.8813 3.4853 9.1822 -2.1613

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