GENERAL INFO

Title: 000250956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O3
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: -755.766054382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9016 -0.8670 0.2730 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6275 -92.2065 -85.7929 2.8794 4.2207 1.1730

JOB |

Energies

Energy Value Units
SCF Done: -755.766081149 Eh
Zero-point correction 0.212287 Eh
Thermal correction to Energy 0.225557 Eh
Thermal correction to Enthalpy 0.226501 Eh
Thermal correction to Gibbs Free Energy 0.170549 Eh
Sum of electronic and zero-point Energies -755.553795 Eh
Sum of electronic and thermal Energies -755.540524 Eh
Sum of electronic and thermal Enthalpies -755.539580 Eh
Sum of electronic and thermal Free Energies -755.595532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9573 -0.7437 0.2430 2.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8814 -92.7002 -85.6845 2.9169 4.2238 0.8082

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