GENERAL INFO

Title: 000257157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
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: -721.619263952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2715 5.4269 -2.1971 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6034 -80.3016 -82.7864 14.0226 -5.0757 3.9794

JOB |

Energies

Energy Value Units
SCF Done: -721.619247390 Eh
Zero-point correction 0.204614 Eh
Thermal correction to Energy 0.218621 Eh
Thermal correction to Enthalpy 0.219565 Eh
Thermal correction to Gibbs Free Energy 0.162216 Eh
Sum of electronic and zero-point Energies -721.414634 Eh
Sum of electronic and thermal Energies -721.400627 Eh
Sum of electronic and thermal Enthalpies -721.399682 Eh
Sum of electronic and thermal Free Energies -721.457031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8483 5.8948 1.4568 6.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4905 -83.4869 -82.2297 -14.1185 -2.9776 -5.8312

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