GENERAL INFO

Title: 000141586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -974.991904112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9204 -1.5327 -1.3753 2.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9130 -92.5630 -93.8735 -2.1173 5.6252 1.0959

JOB |

Energies

Energy Value Units
SCF Done: -974.991838273 Eh
Zero-point correction 0.210009 Eh
Thermal correction to Energy 0.223733 Eh
Thermal correction to Enthalpy 0.224677 Eh
Thermal correction to Gibbs Free Energy 0.166940 Eh
Sum of electronic and zero-point Energies -974.781830 Eh
Sum of electronic and thermal Energies -974.768105 Eh
Sum of electronic and thermal Enthalpies -974.767161 Eh
Sum of electronic and thermal Free Energies -974.824899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9906 1.7897 0.8728 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3607 -91.8345 -94.9201 0.7588 -4.7300 0.7556

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