GENERAL INFO

Title: 000230278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140940
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: -528.547173923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9126 2.5824 0.9100 5.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1899 -60.8201 -60.7621 -4.2745 -2.6269 -4.0701

JOB |

Energies

Energy Value Units
SCF Done: -528.547170325 Eh
Zero-point correction 0.108815 Eh
Thermal correction to Energy 0.120087 Eh
Thermal correction to Enthalpy 0.121031 Eh
Thermal correction to Gibbs Free Energy 0.070263 Eh
Sum of electronic and zero-point Energies -528.438355 Eh
Sum of electronic and thermal Energies -528.427084 Eh
Sum of electronic and thermal Enthalpies -528.426139 Eh
Sum of electronic and thermal Free Energies -528.476907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7089 -2.2205 -2.1274 5.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1298 -64.3394 -57.7766 -4.1635 -2.7263 -2.3763

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