GENERAL INFO

Title: 000234475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2S
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: -1008.07236624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0324 -0.2860 -0.0396 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0845 -90.9983 -108.2587 -1.2142 0.2233 0.8196

JOB |

Energies

Energy Value Units
SCF Done: -1008.07236352 Eh
Zero-point correction 0.196047 Eh
Thermal correction to Energy 0.209006 Eh
Thermal correction to Enthalpy 0.209951 Eh
Thermal correction to Gibbs Free Energy 0.156053 Eh
Sum of electronic and zero-point Energies -1007.876316 Eh
Sum of electronic and thermal Energies -1007.863357 Eh
Sum of electronic and thermal Enthalpies -1007.862413 Eh
Sum of electronic and thermal Free Energies -1007.916310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0271 -0.3567 0.0181 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0620 -91.0972 -108.2988 1.1921 0.1294 -0.0456

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