GENERAL INFO

Title: 000227692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S
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: -887.878290121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7149 -5.4973 -0.1460 6.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7347 -71.6696 -78.4760 12.2048 -1.1025 -1.2914

JOB |

Energies

Energy Value Units
SCF Done: -887.878320998 Eh
Zero-point correction 0.147507 Eh
Thermal correction to Energy 0.158711 Eh
Thermal correction to Enthalpy 0.159655 Eh
Thermal correction to Gibbs Free Energy 0.109640 Eh
Sum of electronic and zero-point Energies -887.730814 Eh
Sum of electronic and thermal Energies -887.719610 Eh
Sum of electronic and thermal Enthalpies -887.718666 Eh
Sum of electronic and thermal Free Energies -887.768681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8022 -5.4553 0.0002 6.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4883 -73.9938 -78.6992 -14.4601 -0.0046 0.0022

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