GENERAL INFO

Title: 000283864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177949
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: -644.229020015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3059 -3.6897 -1.9484 5.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0549 -66.6474 -67.7926 8.0559 -7.1029 -0.8687

JOB |

Energies

Energy Value Units
SCF Done: -644.229008161 Eh
Zero-point correction 0.170413 Eh
Thermal correction to Energy 0.181882 Eh
Thermal correction to Enthalpy 0.182826 Eh
Thermal correction to Gibbs Free Energy 0.133006 Eh
Sum of electronic and zero-point Energies -644.058595 Eh
Sum of electronic and thermal Energies -644.047126 Eh
Sum of electronic and thermal Enthalpies -644.046182 Eh
Sum of electronic and thermal Free Energies -644.096002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3879 3.6555 -1.8258 5.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2013 -66.7663 -68.2917 8.0119 7.1768 0.7527

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