GENERAL INFO

Title: 000029080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 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: -1195.87184598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8655 -0.0853 0.2742 7.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3037 -128.8326 -114.4279 -2.3586 -5.5374 4.7128

JOB |

Energies

Energy Value Units
SCF Done: -1195.87178148 Eh
Zero-point correction 0.259557 Eh
Thermal correction to Energy 0.277344 Eh
Thermal correction to Enthalpy 0.278288 Eh
Thermal correction to Gibbs Free Energy 0.212047 Eh
Sum of electronic and zero-point Energies -1195.612224 Eh
Sum of electronic and thermal Energies -1195.594437 Eh
Sum of electronic and thermal Enthalpies -1195.593493 Eh
Sum of electronic and thermal Free Energies -1195.659734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8276 -0.8223 0.0388 7.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6988 -114.0510 -130.2441 4.9230 0.1082 0.0683

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