GENERAL INFO

Title: 000100562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 4
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: -619.905759988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2164 0.0294 2.7776 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7868 -73.6770 -63.4389 0.0910 1.1622 0.1228

JOB |

Energies

Energy Value Units
SCF Done: -619.905759736 Eh
Zero-point correction 0.109554 Eh
Thermal correction to Energy 0.118421 Eh
Thermal correction to Enthalpy 0.119366 Eh
Thermal correction to Gibbs Free Energy 0.075079 Eh
Sum of electronic and zero-point Energies -619.796205 Eh
Sum of electronic and thermal Energies -619.787338 Eh
Sum of electronic and thermal Enthalpies -619.786394 Eh
Sum of electronic and thermal Free Energies -619.830681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2117 0.0023 -2.7866 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3399 -73.6783 -63.4331 -0.0209 -1.0282 0.0709

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