GENERAL INFO

Title: 000236994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144839
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: -645.491998250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4117 -1.9871 -1.7835 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5053 -71.5739 -79.8611 -12.1803 -11.0654 -3.9227

JOB |

Energies

Energy Value Units
SCF Done: -645.492000750 Eh
Zero-point correction 0.191393 Eh
Thermal correction to Energy 0.204766 Eh
Thermal correction to Enthalpy 0.205710 Eh
Thermal correction to Gibbs Free Energy 0.151258 Eh
Sum of electronic and zero-point Energies -645.300608 Eh
Sum of electronic and thermal Energies -645.287235 Eh
Sum of electronic and thermal Enthalpies -645.286291 Eh
Sum of electronic and thermal Free Energies -645.340743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4939 2.3264 0.9908 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4259 -72.5902 -76.3381 13.6377 8.2918 -3.8614

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