GENERAL INFO

Title: 000156668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 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: -971.148359224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5160 -1.9416 2.3826 5.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3710 -92.9393 -93.6941 6.4405 -6.9722 -0.1612

JOB |

Energies

Energy Value Units
SCF Done: -971.148329355 Eh
Zero-point correction 0.210991 Eh
Thermal correction to Energy 0.225137 Eh
Thermal correction to Enthalpy 0.226081 Eh
Thermal correction to Gibbs Free Energy 0.167690 Eh
Sum of electronic and zero-point Energies -970.937338 Eh
Sum of electronic and thermal Energies -970.923193 Eh
Sum of electronic and thermal Enthalpies -970.922248 Eh
Sum of electronic and thermal Free Energies -970.980640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7486 2.5708 0.8271 5.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3173 -93.9879 -93.4052 6.8674 2.4727 -0.1085

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