GENERAL INFO

Title: 000179996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -772.818446341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7031 5.6112 0.6140 5.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0125 -97.0232 -92.8667 22.3597 -6.9793 -2.4776

JOB |

Energies

Energy Value Units
SCF Done: -772.818440994 Eh
Zero-point correction 0.207314 Eh
Thermal correction to Energy 0.221441 Eh
Thermal correction to Enthalpy 0.222385 Eh
Thermal correction to Gibbs Free Energy 0.166770 Eh
Sum of electronic and zero-point Energies -772.611127 Eh
Sum of electronic and thermal Energies -772.597000 Eh
Sum of electronic and thermal Enthalpies -772.596056 Eh
Sum of electronic and thermal Free Energies -772.651671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 -5.5825 -0.5143 5.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4272 -99.0627 -93.0633 -21.5647 7.0383 -1.5445

Report data Creative Commons License
This HTML file Creative Commons License