GENERAL INFO

Title: 000087841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -616.950072655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7864 -5.0772 0.3686 5.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9727 -85.0380 -70.6495 -2.0258 0.2139 0.9846

JOB |

Energies

Energy Value Units
SCF Done: -616.950047181 Eh
Zero-point correction 0.115743 Eh
Thermal correction to Energy 0.125855 Eh
Thermal correction to Enthalpy 0.126799 Eh
Thermal correction to Gibbs Free Energy 0.080271 Eh
Sum of electronic and zero-point Energies -616.834304 Eh
Sum of electronic and thermal Energies -616.824192 Eh
Sum of electronic and thermal Enthalpies -616.823248 Eh
Sum of electronic and thermal Free Energies -616.869776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -5.1399 0.0263 5.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8785 -85.1565 -70.5813 -2.3189 -0.0525 -0.0645

Report data Creative Commons License
This HTML file Creative Commons License