GENERAL INFO

Title: 000216678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3OS
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: -946.999269388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9332 0.5998 0.9396 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4535 -81.6997 -85.0955 -0.5558 -1.9068 1.3852

JOB |

Energies

Energy Value Units
SCF Done: -946.999270201 Eh
Zero-point correction 0.164507 Eh
Thermal correction to Energy 0.176479 Eh
Thermal correction to Enthalpy 0.177423 Eh
Thermal correction to Gibbs Free Energy 0.126506 Eh
Sum of electronic and zero-point Energies -946.834763 Eh
Sum of electronic and thermal Energies -946.822791 Eh
Sum of electronic and thermal Enthalpies -946.821847 Eh
Sum of electronic and thermal Free Energies -946.872764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9478 -0.5176 0.9272 4.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1539 -81.9565 -85.1350 0.8676 1.6356 -1.1569

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