GENERAL INFO

Title: 000027057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -527.383684172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0001 1.1324 -0.0390 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0807 -62.1286 -56.9571 3.8330 0.0045 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -527.383685879 Eh
Zero-point correction 0.091528 Eh
Thermal correction to Energy 0.099207 Eh
Thermal correction to Enthalpy 0.100152 Eh
Thermal correction to Gibbs Free Energy 0.058707 Eh
Sum of electronic and zero-point Energies -527.292158 Eh
Sum of electronic and thermal Energies -527.284479 Eh
Sum of electronic and thermal Enthalpies -527.283534 Eh
Sum of electronic and thermal Free Energies -527.324979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0154 1.0635 0.0050 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6275 -62.1234 -56.9507 -4.1062 0.0181 0.0134

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