GENERAL INFO

Title: 000251772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4S
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: -965.187666796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2517 2.8342 0.0252 3.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5119 -98.2816 -89.2292 4.3502 -0.5916 -0.0917

JOB |

Energies

Energy Value Units
SCF Done: -965.187676389 Eh
Zero-point correction 0.178851 Eh
Thermal correction to Energy 0.192376 Eh
Thermal correction to Enthalpy 0.193320 Eh
Thermal correction to Gibbs Free Energy 0.138246 Eh
Sum of electronic and zero-point Energies -965.008825 Eh
Sum of electronic and thermal Energies -964.995300 Eh
Sum of electronic and thermal Enthalpies -964.994356 Eh
Sum of electronic and thermal Free Energies -965.049430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9410 -2.9516 0.0049 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3962 -98.2467 -89.2523 7.8888 -0.0023 0.0125

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