GENERAL INFO

Title: 000279816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2S
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: -1088.08554284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.9822 0.0000 6.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3547 -126.4479 -106.2031 -0.0017 -5.0048 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1088.08554607 Eh
Zero-point correction 0.220539 Eh
Thermal correction to Energy 0.234833 Eh
Thermal correction to Enthalpy 0.235778 Eh
Thermal correction to Gibbs Free Energy 0.179678 Eh
Sum of electronic and zero-point Energies -1087.865007 Eh
Sum of electronic and thermal Energies -1087.850713 Eh
Sum of electronic and thermal Enthalpies -1087.849768 Eh
Sum of electronic and thermal Free Energies -1087.905868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.9823 0.0000 6.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4090 -122.6394 -106.1487 -0.0001 5.0792 0.0000

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