GENERAL INFO

Title: 000166766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -641.412715161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9228 -0.9227 0.5211 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0640 -60.9992 -76.3994 -10.9287 1.9101 -1.8224

JOB |

Energies

Energy Value Units
SCF Done: -641.412686551 Eh
Zero-point correction 0.177562 Eh
Thermal correction to Energy 0.190255 Eh
Thermal correction to Enthalpy 0.191199 Eh
Thermal correction to Gibbs Free Energy 0.137409 Eh
Sum of electronic and zero-point Energies -641.235125 Eh
Sum of electronic and thermal Energies -641.222432 Eh
Sum of electronic and thermal Enthalpies -641.221488 Eh
Sum of electronic and thermal Free Energies -641.275277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8653 -0.9870 -0.5019 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2711 -62.7212 -76.2244 12.2799 1.8467 2.1062

Report data Creative Commons License
This HTML file Creative Commons License