GENERAL INFO

Title: 000012792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 4
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: -602.526699253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 -0.0805 -0.0070 2.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8686 -52.8895 -62.3197 -13.3889 0.0055 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -602.526703303 Eh
Zero-point correction 0.095993 Eh
Thermal correction to Energy 0.105449 Eh
Thermal correction to Enthalpy 0.106393 Eh
Thermal correction to Gibbs Free Energy 0.060380 Eh
Sum of electronic and zero-point Energies -602.430711 Eh
Sum of electronic and thermal Energies -602.421254 Eh
Sum of electronic and thermal Enthalpies -602.420310 Eh
Sum of electronic and thermal Free Energies -602.466323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0280 0.1321 0.0070 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1653 -53.5749 -62.3197 14.0492 -0.0047 -0.0005

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