GENERAL INFO

Title: 000150056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.13073869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -1.5178 0.0000 1.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3841 -100.0811 -119.8625 2.7381 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1052.13073006 Eh
Zero-point correction 0.232276 Eh
Thermal correction to Energy 0.245790 Eh
Thermal correction to Enthalpy 0.246734 Eh
Thermal correction to Gibbs Free Energy 0.192460 Eh
Sum of electronic and zero-point Energies -1051.898454 Eh
Sum of electronic and thermal Energies -1051.884940 Eh
Sum of electronic and thermal Enthalpies -1051.883996 Eh
Sum of electronic and thermal Free Energies -1051.938270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 1.5177 0.0000 1.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5121 -99.5971 -119.8625 2.7033 -0.0002 0.0004

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