GENERAL INFO

Title: 000213964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3O2
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: -470.628915368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7445 -1.3613 -1.1912 7.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8189 -54.6246 -50.9199 -0.6280 1.1988 0.2189

JOB |

Energies

Energy Value Units
SCF Done: -470.628910081 Eh
Zero-point correction 0.118327 Eh
Thermal correction to Energy 0.127334 Eh
Thermal correction to Enthalpy 0.128278 Eh
Thermal correction to Gibbs Free Energy 0.084097 Eh
Sum of electronic and zero-point Energies -470.510583 Eh
Sum of electronic and thermal Energies -470.501576 Eh
Sum of electronic and thermal Enthalpies -470.500632 Eh
Sum of electronic and thermal Free Energies -470.544813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6584 2.1388 -0.1651 7.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6156 -51.9442 -53.2521 -0.4967 -1.6379 1.9873

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