GENERAL INFO

Title: 000278775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.248604574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6022 -2.2454 1.2938 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5720 -84.0567 -70.4908 -0.0196 -3.9341 1.4229

JOB |

Energies

Energy Value Units
SCF Done: -682.248613874 Eh
Zero-point correction 0.173587 Eh
Thermal correction to Energy 0.187022 Eh
Thermal correction to Enthalpy 0.187966 Eh
Thermal correction to Gibbs Free Energy 0.132724 Eh
Sum of electronic and zero-point Energies -682.075027 Eh
Sum of electronic and thermal Energies -682.061592 Eh
Sum of electronic and thermal Enthalpies -682.060647 Eh
Sum of electronic and thermal Free Energies -682.115889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6897 -2.3516 0.8515 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5166 -84.0330 -70.8877 0.7208 -4.5514 -1.6915

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