GENERAL INFO

Title: 000282353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O2S
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: -1114.24124971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.6619 0.2484 0.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6510 -103.7851 -101.5398 1.4662 -0.3064 -1.0595

JOB |

Energies

Energy Value Units
SCF Done: -1114.24125975 Eh
Zero-point correction 0.165525 Eh
Thermal correction to Energy 0.179995 Eh
Thermal correction to Enthalpy 0.180939 Eh
Thermal correction to Gibbs Free Energy 0.122446 Eh
Sum of electronic and zero-point Energies -1114.075735 Eh
Sum of electronic and thermal Energies -1114.061265 Eh
Sum of electronic and thermal Enthalpies -1114.060321 Eh
Sum of electronic and thermal Free Energies -1114.118814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 -0.7040 0.0060 0.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6652 -104.4278 -101.1435 -1.5356 -0.0195 0.0076

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