GENERAL INFO

Title: 000278160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2N4O4
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: -634.546016443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3498 4.3291 0.0060 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7032 -58.0828 -59.0658 -6.4105 -0.0182 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -634.546016088 Eh
Zero-point correction 0.071727 Eh
Thermal correction to Energy 0.079100 Eh
Thermal correction to Enthalpy 0.080044 Eh
Thermal correction to Gibbs Free Energy 0.039015 Eh
Sum of electronic and zero-point Energies -634.474289 Eh
Sum of electronic and thermal Energies -634.466916 Eh
Sum of electronic and thermal Enthalpies -634.465972 Eh
Sum of electronic and thermal Free Energies -634.507002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1680 4.4641 -0.0061 5.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2710 -58.3098 -59.0659 6.7115 -0.0180 0.0069

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