GENERAL INFO

Title: 000019891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -973.792133856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4336 4.1369 0.2570 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9148 -91.4531 -101.3440 9.8367 0.5096 0.4315

JOB |

Energies

Energy Value Units
SCF Done: -973.792156951 Eh
Zero-point correction 0.187385 Eh
Thermal correction to Energy 0.200358 Eh
Thermal correction to Enthalpy 0.201302 Eh
Thermal correction to Gibbs Free Energy 0.145723 Eh
Sum of electronic and zero-point Energies -973.604772 Eh
Sum of electronic and thermal Energies -973.591799 Eh
Sum of electronic and thermal Enthalpies -973.590855 Eh
Sum of electronic and thermal Free Energies -973.646434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 4.1054 -0.0100 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4031 -90.3852 -101.3609 8.9170 -0.0058 0.0397

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