GENERAL INFO

Title: 000251407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.450167477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6569 0.8869 0.1613 5.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8728 -88.8777 -76.3742 -3.4432 0.8182 0.1876

JOB |

Energies

Energy Value Units
SCF Done: -646.450166717 Eh
Zero-point correction 0.198652 Eh
Thermal correction to Energy 0.212256 Eh
Thermal correction to Enthalpy 0.213200 Eh
Thermal correction to Gibbs Free Energy 0.158463 Eh
Sum of electronic and zero-point Energies -646.251515 Eh
Sum of electronic and thermal Energies -646.237911 Eh
Sum of electronic and thermal Enthalpies -646.236966 Eh
Sum of electronic and thermal Free Energies -646.291703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6595 0.8849 -0.0023 5.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3878 -88.9171 -76.4095 3.6097 -0.0066 0.0013

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