GENERAL INFO

Title: 000037220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -583.858406034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5226 -0.6790 -0.0013 6.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1725 -51.5033 -62.5956 -5.5402 0.0020 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -583.858412499 Eh
Zero-point correction 0.129664 Eh
Thermal correction to Energy 0.140665 Eh
Thermal correction to Enthalpy 0.141610 Eh
Thermal correction to Gibbs Free Energy 0.091031 Eh
Sum of electronic and zero-point Energies -583.728749 Eh
Sum of electronic and thermal Energies -583.717747 Eh
Sum of electronic and thermal Enthalpies -583.716803 Eh
Sum of electronic and thermal Free Energies -583.767382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3975 -1.4421 0.0013 6.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2328 -50.5125 -62.5954 2.6626 0.0023 -0.0019

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