GENERAL INFO

Title: 000186060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1013.07004899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.2510 0.1114 0.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0203 -94.4897 -106.9696 -0.0068 0.0037 0.0516

JOB |

Energies

Energy Value Units
SCF Done: -1013.07004892 Eh
Zero-point correction 0.215165 Eh
Thermal correction to Energy 0.228855 Eh
Thermal correction to Enthalpy 0.229799 Eh
Thermal correction to Gibbs Free Energy 0.172645 Eh
Sum of electronic and zero-point Energies -1012.854884 Eh
Sum of electronic and thermal Energies -1012.841194 Eh
Sum of electronic and thermal Enthalpies -1012.840250 Eh
Sum of electronic and thermal Free Energies -1012.897404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.2507 0.1121 0.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0203 -94.5610 -106.9681 -0.0070 -0.0019 -0.0748

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