GENERAL INFO

Title: 000264888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O3
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: -717.718988908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1361 0.6154 1.2280 6.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9056 -69.0452 -79.7001 -12.4977 -4.7868 -2.3065

JOB |

Energies

Energy Value Units
SCF Done: -717.718969112 Eh
Zero-point correction 0.202891 Eh
Thermal correction to Energy 0.217620 Eh
Thermal correction to Enthalpy 0.218564 Eh
Thermal correction to Gibbs Free Energy 0.160274 Eh
Sum of electronic and zero-point Energies -717.516078 Eh
Sum of electronic and thermal Energies -717.501349 Eh
Sum of electronic and thermal Enthalpies -717.500405 Eh
Sum of electronic and thermal Free Energies -717.558695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1233 0.7637 -1.2080 6.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9445 -68.2224 -79.7744 11.7815 -5.2847 1.9238

Report data Creative Commons License
This HTML file Creative Commons License