GENERAL INFO

Title: 000291338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4S
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: -1156.63224072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 4.7518 0.1153 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7212 -103.8847 -123.9866 -19.7266 -0.5236 0.4752

JOB |

Energies

Energy Value Units
SCF Done: -1156.63224814 Eh
Zero-point correction 0.232198 Eh
Thermal correction to Energy 0.248562 Eh
Thermal correction to Enthalpy 0.249507 Eh
Thermal correction to Gibbs Free Energy 0.185545 Eh
Sum of electronic and zero-point Energies -1156.400051 Eh
Sum of electronic and thermal Energies -1156.383686 Eh
Sum of electronic and thermal Enthalpies -1156.382742 Eh
Sum of electronic and thermal Free Energies -1156.446703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1560 -4.7189 0.0061 5.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9338 -104.8244 -123.9978 20.4942 -0.0356 -0.0182

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