GENERAL INFO

Title: 000270239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5OS
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: -1287.07692043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 -1.8030 -2.8585 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0893 -135.0740 -126.6084 3.5867 16.0328 -2.2240

JOB |

Energies

Energy Value Units
SCF Done: -1287.07692083 Eh
Zero-point correction 0.252392 Eh
Thermal correction to Energy 0.271487 Eh
Thermal correction to Enthalpy 0.272431 Eh
Thermal correction to Gibbs Free Energy 0.199446 Eh
Sum of electronic and zero-point Energies -1286.824529 Eh
Sum of electronic and thermal Energies -1286.805434 Eh
Sum of electronic and thermal Enthalpies -1286.804489 Eh
Sum of electronic and thermal Free Energies -1286.877475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6356 2.1993 -2.5711 4.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1397 -135.1647 -126.5199 6.2954 -15.0191 0.8327

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