GENERAL INFO

Title: 000083665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55271
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: -1010.90271252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.0673 1.4233 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4067 -97.5166 -91.2284 1.4522 -10.5220 0.7371

JOB |

Energies

Energy Value Units
SCF Done: -1010.90266282 Eh
Zero-point correction 0.186050 Eh
Thermal correction to Energy 0.199256 Eh
Thermal correction to Enthalpy 0.200200 Eh
Thermal correction to Gibbs Free Energy 0.144952 Eh
Sum of electronic and zero-point Energies -1010.716612 Eh
Sum of electronic and thermal Energies -1010.703407 Eh
Sum of electronic and thermal Enthalpies -1010.702463 Eh
Sum of electronic and thermal Free Energies -1010.757711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1932 1.4597 -0.7964 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7112 -92.5898 -97.9408 7.3181 -3.9616 -0.7355

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