GENERAL INFO

Title: 000097191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -528.707873839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4489 1.6797 0.7248 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7889 -69.8242 -54.5058 -9.0623 -3.3064 -0.1114

JOB |

Energies

Energy Value Units
SCF Done: -528.707856126 Eh
Zero-point correction 0.116652 Eh
Thermal correction to Energy 0.125464 Eh
Thermal correction to Enthalpy 0.126408 Eh
Thermal correction to Gibbs Free Energy 0.082542 Eh
Sum of electronic and zero-point Energies -528.591204 Eh
Sum of electronic and thermal Energies -528.582392 Eh
Sum of electronic and thermal Enthalpies -528.581448 Eh
Sum of electronic and thermal Free Energies -528.625314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4017 -1.7841 -0.7627 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8227 -69.1609 -54.6285 9.0509 3.8242 -0.8330

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