GENERAL INFO

Title: 000293824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.413765174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9705 0.2756 2.0365 3.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1249 -76.1888 -80.4904 -13.2061 -2.5178 -4.4698

JOB |

Energies

Energy Value Units
SCF Done: -720.413768735 Eh
Zero-point correction 0.181292 Eh
Thermal correction to Energy 0.194839 Eh
Thermal correction to Enthalpy 0.195784 Eh
Thermal correction to Gibbs Free Energy 0.138460 Eh
Sum of electronic and zero-point Energies -720.232477 Eh
Sum of electronic and thermal Energies -720.218929 Eh
Sum of electronic and thermal Enthalpies -720.217985 Eh
Sum of electronic and thermal Free Energies -720.275309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 -0.3603 -2.3056 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8034 -78.9178 -81.3304 15.8640 -1.8031 3.1857

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