GENERAL INFO

Title: 000119557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 3
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: -545.852730997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1806 -0.4803 -1.7996 4.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7272 -69.5893 -54.4253 -3.6805 0.3419 2.4237

JOB |

Energies

Energy Value Units
SCF Done: -545.852729274 Eh
Zero-point correction 0.122381 Eh
Thermal correction to Energy 0.133137 Eh
Thermal correction to Enthalpy 0.134081 Eh
Thermal correction to Gibbs Free Energy 0.084886 Eh
Sum of electronic and zero-point Energies -545.730348 Eh
Sum of electronic and thermal Energies -545.719592 Eh
Sum of electronic and thermal Enthalpies -545.718648 Eh
Sum of electronic and thermal Free Energies -545.767843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1730 0.0698 1.8781 4.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8530 -68.8231 -54.3713 4.7848 0.1014 -1.6934

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