GENERAL INFO

Title: 000184187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.993148742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -0.8967 -0.4444 1.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6199 -51.6279 -58.1193 2.5045 -3.2082 -2.2311

JOB |

Energies

Energy Value Units
SCF Done: -561.993156174 Eh
Zero-point correction 0.109030 Eh
Thermal correction to Energy 0.118413 Eh
Thermal correction to Enthalpy 0.119357 Eh
Thermal correction to Gibbs Free Energy 0.073397 Eh
Sum of electronic and zero-point Energies -561.884126 Eh
Sum of electronic and thermal Energies -561.874743 Eh
Sum of electronic and thermal Enthalpies -561.873799 Eh
Sum of electronic and thermal Free Energies -561.919759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5451 -0.2241 0.0022 0.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1716 -50.4860 -59.0759 4.8300 0.0036 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License