GENERAL INFO

Title: 000114769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -734.739918680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0945 -0.4721 0.4697 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3271 -92.3246 -89.0788 12.4540 -7.7732 -0.6418

JOB |

Energies

Energy Value Units
SCF Done: -734.739878645 Eh
Zero-point correction 0.201018 Eh
Thermal correction to Energy 0.214742 Eh
Thermal correction to Enthalpy 0.215686 Eh
Thermal correction to Gibbs Free Energy 0.159581 Eh
Sum of electronic and zero-point Energies -734.538861 Eh
Sum of electronic and thermal Energies -734.525137 Eh
Sum of electronic and thermal Enthalpies -734.524193 Eh
Sum of electronic and thermal Free Energies -734.580297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0699 0.7262 0.3437 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8460 -90.6963 -89.5687 15.2258 4.4172 1.4841

Report data Creative Commons License
This HTML file Creative Commons License