GENERAL INFO

Title: 000000790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 1
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: -486.561050950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5278 -2.3844 -0.0007 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3644 -45.5899 -58.0967 16.7729 0.0016 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -486.561057796 Eh
Zero-point correction 0.097208 Eh
Thermal correction to Energy 0.104162 Eh
Thermal correction to Enthalpy 0.105106 Eh
Thermal correction to Gibbs Free Energy 0.065510 Eh
Sum of electronic and zero-point Energies -486.463850 Eh
Sum of electronic and thermal Energies -486.456896 Eh
Sum of electronic and thermal Enthalpies -486.455952 Eh
Sum of electronic and thermal Free Energies -486.495548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2245 -2.8879 -0.0007 5.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3030 -49.6534 -58.0969 18.7950 0.0019 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License