GENERAL INFO

Title: 000281313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4OS
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: -1039.13330287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8257 -2.8749 -0.0045 6.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7654 -85.2518 -88.2421 22.0415 0.0044 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1039.13330036 Eh
Zero-point correction 0.163883 Eh
Thermal correction to Energy 0.175295 Eh
Thermal correction to Enthalpy 0.176240 Eh
Thermal correction to Gibbs Free Energy 0.125794 Eh
Sum of electronic and zero-point Energies -1038.969418 Eh
Sum of electronic and thermal Energies -1038.958005 Eh
Sum of electronic and thermal Enthalpies -1038.957061 Eh
Sum of electronic and thermal Free Energies -1039.007506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8000 2.9264 -0.0004 6.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1716 -86.4956 -88.2422 -23.0571 0.0332 0.0362

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