GENERAL INFO

Title: 000244522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4OS
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: -1193.73270764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8074 5.3856 0.4099 7.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4492 -97.5855 -121.8556 -16.9880 -1.6145 1.1988

JOB |

Energies

Energy Value Units
SCF Done: -1193.73273975 Eh
Zero-point correction 0.229499 Eh
Thermal correction to Energy 0.247507 Eh
Thermal correction to Enthalpy 0.248451 Eh
Thermal correction to Gibbs Free Energy 0.182216 Eh
Sum of electronic and zero-point Energies -1193.503241 Eh
Sum of electronic and thermal Energies -1193.485233 Eh
Sum of electronic and thermal Enthalpies -1193.484289 Eh
Sum of electronic and thermal Free Energies -1193.550523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5303 -5.6357 -0.0172 7.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6324 -93.5764 -121.8813 -12.6498 0.1771 -0.0044

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