GENERAL INFO

Title: 000234001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4OS
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: -1118.83462863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2044 -2.2025 0.7165 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5115 -114.4019 -108.1425 3.2328 2.6250 -0.0992

JOB |

Energies

Energy Value Units
SCF Done: -1118.83459934 Eh
Zero-point correction 0.243788 Eh
Thermal correction to Energy 0.259253 Eh
Thermal correction to Enthalpy 0.260197 Eh
Thermal correction to Gibbs Free Energy 0.198587 Eh
Sum of electronic and zero-point Energies -1118.590812 Eh
Sum of electronic and thermal Energies -1118.575346 Eh
Sum of electronic and thermal Enthalpies -1118.574402 Eh
Sum of electronic and thermal Free Energies -1118.636013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3098 1.8988 0.9271 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0775 -113.6113 -108.1941 4.1668 -1.9088 -0.5544

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