GENERAL INFO

Title: 000287417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O4
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: -645.350775682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7936 -4.9452 -1.4049 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2158 -71.7067 -70.4910 -7.7974 -3.1283 -1.0872

JOB |

Energies

Energy Value Units
SCF Done: -645.350768698 Eh
Zero-point correction 0.188883 Eh
Thermal correction to Energy 0.202854 Eh
Thermal correction to Enthalpy 0.203799 Eh
Thermal correction to Gibbs Free Energy 0.146201 Eh
Sum of electronic and zero-point Energies -645.161886 Eh
Sum of electronic and thermal Energies -645.147914 Eh
Sum of electronic and thermal Enthalpies -645.146970 Eh
Sum of electronic and thermal Free Energies -645.204568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8011 4.9209 1.4736 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5879 -72.0749 -70.5899 8.1982 3.3564 -1.2489

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