GENERAL INFO

Title: 000076868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -527.494731636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1038 3.2961 -0.0027 4.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0848 -67.8701 -56.6848 -10.1791 -0.0048 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -527.494751361 Eh
Zero-point correction 0.092441 Eh
Thermal correction to Energy 0.100803 Eh
Thermal correction to Enthalpy 0.101747 Eh
Thermal correction to Gibbs Free Energy 0.058682 Eh
Sum of electronic and zero-point Energies -527.402310 Eh
Sum of electronic and thermal Energies -527.393948 Eh
Sum of electronic and thermal Enthalpies -527.393004 Eh
Sum of electronic and thermal Free Energies -527.436069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4895 3.7817 0.0027 4.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8941 -70.7737 -56.6850 5.6172 -0.0043 0.0006

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