GENERAL INFO

Title: 000096019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -470.683466562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 -0.1501 0.6459 1.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8123 -63.1105 -50.5647 -7.9365 3.1815 0.6486

JOB |

Energies

Energy Value Units
SCF Done: -470.683482547 Eh
Zero-point correction 0.118838 Eh
Thermal correction to Energy 0.128373 Eh
Thermal correction to Enthalpy 0.129317 Eh
Thermal correction to Gibbs Free Energy 0.083197 Eh
Sum of electronic and zero-point Energies -470.564644 Eh
Sum of electronic and thermal Energies -470.555110 Eh
Sum of electronic and thermal Enthalpies -470.554166 Eh
Sum of electronic and thermal Free Energies -470.600286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 0.0535 -0.6258 1.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8799 -63.8209 -50.8343 6.5215 -3.2861 1.6692

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