GENERAL INFO

Title: 000270903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N3O6
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: -806.740181664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 9.3772 1.3004 9.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8942 -75.8073 -76.7482 0.0004 -0.0090 5.0356

JOB |

Energies

Energy Value Units
SCF Done: -806.740181525 Eh
Zero-point correction 0.094677 Eh
Thermal correction to Energy 0.107060 Eh
Thermal correction to Enthalpy 0.108004 Eh
Thermal correction to Gibbs Free Energy 0.054677 Eh
Sum of electronic and zero-point Energies -806.645504 Eh
Sum of electronic and thermal Energies -806.633122 Eh
Sum of electronic and thermal Enthalpies -806.632178 Eh
Sum of electronic and thermal Free Energies -806.685505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.4250 -0.8894 9.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8944 -75.8362 -77.2185 -0.0001 0.0003 -4.7824

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