GENERAL INFO

Title: 000073268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -489.443449220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 -6.0213 0.0003 6.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9222 -40.3615 -52.2731 7.2493 0.0000 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -489.443451763 Eh
Zero-point correction 0.088072 Eh
Thermal correction to Energy 0.095634 Eh
Thermal correction to Enthalpy 0.096578 Eh
Thermal correction to Gibbs Free Energy 0.056041 Eh
Sum of electronic and zero-point Energies -489.355380 Eh
Sum of electronic and thermal Energies -489.347817 Eh
Sum of electronic and thermal Enthalpies -489.346873 Eh
Sum of electronic and thermal Free Energies -489.387411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 -6.0157 0.0003 6.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5093 -41.0965 -52.2730 7.8605 0.0000 -0.0016

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