GENERAL INFO

Title: 000075436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 5 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: -578.876450411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5870 10.4625 0.1931 13.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8509 -57.8396 -64.3182 -0.3989 0.3549 0.0400

JOB |

Energies

Energy Value Units
SCF Done: -578.876446483 Eh
Zero-point correction 0.108207 Eh
Thermal correction to Energy 0.118589 Eh
Thermal correction to Enthalpy 0.119533 Eh
Thermal correction to Gibbs Free Energy 0.072255 Eh
Sum of electronic and zero-point Energies -578.768239 Eh
Sum of electronic and thermal Energies -578.757858 Eh
Sum of electronic and thermal Enthalpies -578.756913 Eh
Sum of electronic and thermal Free Energies -578.804192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3882 9.7515 -0.0296 13.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3181 -59.2589 -64.3245 -0.6256 -0.0889 -0.0116

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