GENERAL INFO

Title: 000238607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12OS
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: -1013.05082998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 4.2658 0.2168 4.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0523 -98.9944 -107.3887 8.2039 0.3108 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -1013.05084122 Eh
Zero-point correction 0.214596 Eh
Thermal correction to Energy 0.229435 Eh
Thermal correction to Enthalpy 0.230379 Eh
Thermal correction to Gibbs Free Energy 0.170536 Eh
Sum of electronic and zero-point Energies -1012.836245 Eh
Sum of electronic and thermal Energies -1012.821406 Eh
Sum of electronic and thermal Enthalpies -1012.820462 Eh
Sum of electronic and thermal Free Energies -1012.880306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2492 4.2674 0.0138 4.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2019 -98.1199 -107.4002 -7.3140 -0.0060 -0.0642

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