GENERAL INFO

Title: 000134591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 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: -636.840288352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5090 0.5968 -0.0195 1.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9998 -71.8352 -68.5564 2.5690 0.3296 -0.3210

JOB |

Energies

Energy Value Units
SCF Done: -636.840278397 Eh
Zero-point correction 0.104617 Eh
Thermal correction to Energy 0.113830 Eh
Thermal correction to Enthalpy 0.114774 Eh
Thermal correction to Gibbs Free Energy 0.070109 Eh
Sum of electronic and zero-point Energies -636.735661 Eh
Sum of electronic and thermal Energies -636.726449 Eh
Sum of electronic and thermal Enthalpies -636.725505 Eh
Sum of electronic and thermal Free Energies -636.770170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4999 -0.6197 0.0046 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2759 -71.7704 -68.5268 2.4853 0.0274 -0.0075

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