GENERAL INFO

Title: 000283443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178538
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: -947.029153930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 4.5889 0.7236 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9157 -79.8069 -85.8344 8.0236 0.0122 0.8828

JOB |

Energies

Energy Value Units
SCF Done: -947.029130023 Eh
Zero-point correction 0.164339 Eh
Thermal correction to Energy 0.176518 Eh
Thermal correction to Enthalpy 0.177462 Eh
Thermal correction to Gibbs Free Energy 0.125812 Eh
Sum of electronic and zero-point Energies -946.864792 Eh
Sum of electronic and thermal Energies -946.852612 Eh
Sum of electronic and thermal Enthalpies -946.851668 Eh
Sum of electronic and thermal Free Energies -946.903318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4147 -4.5527 0.0015 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1137 -78.0886 -86.0464 -10.0789 0.0028 0.0017

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