GENERAL INFO

Title: 000231437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4S
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: -927.125370167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 0.2014 -0.0001 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2069 -87.6084 -85.4257 2.8196 -0.0026 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -927.125369075 Eh
Zero-point correction 0.176609 Eh
Thermal correction to Energy 0.188814 Eh
Thermal correction to Enthalpy 0.189758 Eh
Thermal correction to Gibbs Free Energy 0.136153 Eh
Sum of electronic and zero-point Energies -926.948760 Eh
Sum of electronic and thermal Energies -926.936555 Eh
Sum of electronic and thermal Enthalpies -926.935611 Eh
Sum of electronic and thermal Free Energies -926.989216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9093 0.2295 -0.0001 1.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2927 -87.6429 -85.4257 2.4744 -0.0024 -0.0001

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