GENERAL INFO

Title: 000015810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1087.02653443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 3.5740 0.0456 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5577 -106.9745 -107.3199 0.0185 -0.2192 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1087.02653219 Eh
Zero-point correction 0.197524 Eh
Thermal correction to Energy 0.212388 Eh
Thermal correction to Enthalpy 0.213332 Eh
Thermal correction to Gibbs Free Energy 0.152193 Eh
Sum of electronic and zero-point Energies -1086.829008 Eh
Sum of electronic and thermal Energies -1086.814145 Eh
Sum of electronic and thermal Enthalpies -1086.813200 Eh
Sum of electronic and thermal Free Energies -1086.874339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.5743 -0.0021 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5707 -106.9497 -107.3068 -0.0051 0.7935 -0.0094

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