GENERAL INFO

Title: 000278435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176975
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: -720.334025249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8072 2.4530 3.0387 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1563 -84.3046 -85.2747 -10.1470 2.4851 -5.9307

JOB |

Energies

Energy Value Units
SCF Done: -720.334018082 Eh
Zero-point correction 0.176198 Eh
Thermal correction to Energy 0.191491 Eh
Thermal correction to Enthalpy 0.192435 Eh
Thermal correction to Gibbs Free Energy 0.130501 Eh
Sum of electronic and zero-point Energies -720.157820 Eh
Sum of electronic and thermal Energies -720.142527 Eh
Sum of electronic and thermal Enthalpies -720.141583 Eh
Sum of electronic and thermal Free Energies -720.203517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9590 -4.3916 -0.0800 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6900 -93.1981 -81.8590 0.3558 -5.2032 -2.8175

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