GENERAL INFO

Title: 000258943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10NPS2
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: -1654.47067785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0728 -3.9075 -2.0478 4.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9145 -124.9014 -112.3735 0.4085 -1.2203 -1.5942

JOB |

Energies

Energy Value Units
SCF Done: -1654.47067708 Eh
Zero-point correction 0.188350 Eh
Thermal correction to Energy 0.202902 Eh
Thermal correction to Enthalpy 0.203846 Eh
Thermal correction to Gibbs Free Energy 0.145019 Eh
Sum of electronic and zero-point Energies -1654.282327 Eh
Sum of electronic and thermal Energies -1654.267775 Eh
Sum of electronic and thermal Enthalpies -1654.266831 Eh
Sum of electronic and thermal Free Energies -1654.325658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8605 -3.9695 -2.0282 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1490 -122.6320 -111.6632 2.1148 -1.1919 -0.4204

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