GENERAL INFO

Title: 000157951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 3
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: -755.819655369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 4.6670 2.7283 5.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6989 -76.0344 -88.7337 -5.2352 11.5859 -0.3169

JOB |

Energies

Energy Value Units
SCF Done: -755.819638532 Eh
Zero-point correction 0.208594 Eh
Thermal correction to Energy 0.224011 Eh
Thermal correction to Enthalpy 0.224955 Eh
Thermal correction to Gibbs Free Energy 0.165866 Eh
Sum of electronic and zero-point Energies -755.611045 Eh
Sum of electronic and thermal Energies -755.595628 Eh
Sum of electronic and thermal Enthalpies -755.594684 Eh
Sum of electronic and thermal Free Energies -755.653773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8896 4.8037 2.3882 5.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5673 -76.2154 -86.9956 -5.4961 10.9294 -0.4848

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