GENERAL INFO

Title: 000229923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141236
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: -682.336675605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 5.6366 -0.0011 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9149 -81.1702 -76.4154 -28.7354 0.0063 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -682.336675569 Eh
Zero-point correction 0.172646 Eh
Thermal correction to Energy 0.185448 Eh
Thermal correction to Enthalpy 0.186392 Eh
Thermal correction to Gibbs Free Energy 0.132320 Eh
Sum of electronic and zero-point Energies -682.164030 Eh
Sum of electronic and thermal Energies -682.151227 Eh
Sum of electronic and thermal Enthalpies -682.150283 Eh
Sum of electronic and thermal Free Energies -682.204355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3092 5.6647 0.0004 5.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8844 -82.4704 -76.4153 -28.4483 0.0004 0.0018

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