GENERAL INFO

Title: 000232790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O3
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: -528.679531687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2313 -2.4647 -2.4091 5.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6580 -61.5930 -56.8180 -4.7981 2.7127 -4.7284

JOB |

Energies

Energy Value Units
SCF Done: -528.679506260 Eh
Zero-point correction 0.115259 Eh
Thermal correction to Energy 0.124215 Eh
Thermal correction to Enthalpy 0.125159 Eh
Thermal correction to Gibbs Free Energy 0.081090 Eh
Sum of electronic and zero-point Energies -528.564247 Eh
Sum of electronic and thermal Energies -528.555291 Eh
Sum of electronic and thermal Enthalpies -528.554347 Eh
Sum of electronic and thermal Free Energies -528.598416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9909 -4.4143 -1.1613 5.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3295 -65.5155 -55.2481 -1.8416 4.8544 -0.3494

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