GENERAL INFO

Title: 000274295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169993
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: -1039.11884448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6070 2.9083 -0.0046 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3672 -98.0465 -95.8633 -10.3779 0.0230 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1039.11884726 Eh
Zero-point correction 0.161815 Eh
Thermal correction to Energy 0.174355 Eh
Thermal correction to Enthalpy 0.175299 Eh
Thermal correction to Gibbs Free Energy 0.121963 Eh
Sum of electronic and zero-point Energies -1038.957032 Eh
Sum of electronic and thermal Energies -1038.944492 Eh
Sum of electronic and thermal Enthalpies -1038.943548 Eh
Sum of electronic and thermal Free Energies -1038.996885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5952 2.9148 -0.0045 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3387 -98.1475 -95.8633 11.4244 0.0048 0.0207

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