GENERAL INFO

Title: 000166878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 2
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: -452.195606698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5340 -0.4433 -0.0094 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1786 -42.2286 -51.5486 0.2734 -0.2521 0.3948

JOB |

Energies

Energy Value Units
SCF Done: -452.195601809 Eh
Zero-point correction 0.086721 Eh
Thermal correction to Energy 0.093846 Eh
Thermal correction to Enthalpy 0.094790 Eh
Thermal correction to Gibbs Free Energy 0.054928 Eh
Sum of electronic and zero-point Energies -452.108881 Eh
Sum of electronic and thermal Energies -452.101756 Eh
Sum of electronic and thermal Enthalpies -452.100812 Eh
Sum of electronic and thermal Free Energies -452.140674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5615 0.3330 0.0049 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0776 -42.3158 -51.5626 2.1387 0.0184 0.0019

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