GENERAL INFO

Title: 000037166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 2
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: -527.191413514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 1.9836 -0.0079 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5865 -58.4565 -65.2752 0.0422 -2.1777 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -527.191417543 Eh
Zero-point correction 0.159800 Eh
Thermal correction to Energy 0.171564 Eh
Thermal correction to Enthalpy 0.172508 Eh
Thermal correction to Gibbs Free Energy 0.120867 Eh
Sum of electronic and zero-point Energies -527.031617 Eh
Sum of electronic and thermal Energies -527.019854 Eh
Sum of electronic and thermal Enthalpies -527.018909 Eh
Sum of electronic and thermal Free Energies -527.070550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0192 1.9836 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3966 -65.4649 -60.2686 0.9865 -0.0271 -0.0082

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