GENERAL INFO

Title: 000224839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O4
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: -644.302914469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3135 4.2118 -3.8810 7.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0304 -64.3469 -79.2898 8.6115 -11.0121 5.7774

JOB |

Energies

Energy Value Units
SCF Done: -644.302920881 Eh
Zero-point correction 0.168290 Eh
Thermal correction to Energy 0.181898 Eh
Thermal correction to Enthalpy 0.182842 Eh
Thermal correction to Gibbs Free Energy 0.126309 Eh
Sum of electronic and zero-point Energies -644.134631 Eh
Sum of electronic and thermal Energies -644.121023 Eh
Sum of electronic and thermal Enthalpies -644.120079 Eh
Sum of electronic and thermal Free Energies -644.176612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7923 -4.8087 2.0882 7.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8363 -66.2868 -71.5485 -11.4126 5.8104 5.4643

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