GENERAL INFO

Title: 000024245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 4
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: -674.990714615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1977 -0.0002 0.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7840 -79.7843 -73.9036 0.0065 10.9240 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -674.990682102 Eh
Zero-point correction 0.117216 Eh
Thermal correction to Energy 0.130237 Eh
Thermal correction to Enthalpy 0.131182 Eh
Thermal correction to Gibbs Free Energy 0.077091 Eh
Sum of electronic and zero-point Energies -674.873466 Eh
Sum of electronic and thermal Energies -674.860445 Eh
Sum of electronic and thermal Enthalpies -674.859500 Eh
Sum of electronic and thermal Free Energies -674.913592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1976 -0.0001 0.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4602 -79.7972 -76.2277 -0.0005 -8.4757 0.0001

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