GENERAL INFO

Title: 000231795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N2O4
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: -527.593669387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1079 3.8334 0.0005 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1994 -55.6518 -49.8406 -1.2725 0.0012 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -527.593669963 Eh
Zero-point correction 0.104721 Eh
Thermal correction to Energy 0.113785 Eh
Thermal correction to Enthalpy 0.114729 Eh
Thermal correction to Gibbs Free Energy 0.070041 Eh
Sum of electronic and zero-point Energies -527.488949 Eh
Sum of electronic and thermal Energies -527.479885 Eh
Sum of electronic and thermal Enthalpies -527.478941 Eh
Sum of electronic and thermal Free Energies -527.523629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0690 3.8747 0.0005 5.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5213 -55.9657 -49.8406 -1.5340 0.0013 -0.0017

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