GENERAL INFO

Title: 000004519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.983690297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -4.0959 -1.4126 4.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3177 -92.7538 -81.0897 3.6182 -2.4638 -3.5779

JOB |

Energies

Energy Value Units
SCF Done: -582.983668202 Eh
Zero-point correction 0.181950 Eh
Thermal correction to Energy 0.195513 Eh
Thermal correction to Enthalpy 0.196457 Eh
Thermal correction to Gibbs Free Energy 0.140911 Eh
Sum of electronic and zero-point Energies -582.801718 Eh
Sum of electronic and thermal Energies -582.788156 Eh
Sum of electronic and thermal Enthalpies -582.787211 Eh
Sum of electronic and thermal Free Energies -582.842757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5974 -4.6079 -0.1269 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6269 -94.0824 -79.9920 3.7032 -3.3138 -1.2354

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