GENERAL INFO

Title: 000015680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1014.19081619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -4.7341 -1.8872 5.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1793 -112.9576 -93.4605 -0.0046 0.0197 -2.1237

JOB |

Energies

Energy Value Units
SCF Done: -1014.19087295 Eh
Zero-point correction 0.235099 Eh
Thermal correction to Energy 0.249346 Eh
Thermal correction to Enthalpy 0.250290 Eh
Thermal correction to Gibbs Free Energy 0.192300 Eh
Sum of electronic and zero-point Energies -1013.955774 Eh
Sum of electronic and thermal Energies -1013.941527 Eh
Sum of electronic and thermal Enthalpies -1013.940583 Eh
Sum of electronic and thermal Free Energies -1013.998573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -4.9845 1.0586 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1815 -112.3238 -93.2699 -0.0094 0.0157 -1.4295

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