GENERAL INFO

Title: 000167904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.486599482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5090 0.7048 -1.0005 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7493 -67.3647 -62.6987 1.9768 5.0642 -2.4385

JOB |

Energies

Energy Value Units
SCF Done: -582.486593516 Eh
Zero-point correction 0.177006 Eh
Thermal correction to Energy 0.190266 Eh
Thermal correction to Enthalpy 0.191210 Eh
Thermal correction to Gibbs Free Energy 0.136327 Eh
Sum of electronic and zero-point Energies -582.309587 Eh
Sum of electronic and thermal Energies -582.296327 Eh
Sum of electronic and thermal Enthalpies -582.295383 Eh
Sum of electronic and thermal Free Energies -582.350267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5067 0.6851 1.0200 2.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7529 -67.6957 -61.5112 -3.1362 4.1942 0.7821

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