GENERAL INFO

Title: 000100186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 3
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: -794.877389882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4003 6.1788 -2.7441 7.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6176 -96.0456 -97.2252 -8.9036 7.0214 -2.6846

JOB |

Energies

Energy Value Units
SCF Done: -794.877372137 Eh
Zero-point correction 0.235011 Eh
Thermal correction to Energy 0.250902 Eh
Thermal correction to Enthalpy 0.251847 Eh
Thermal correction to Gibbs Free Energy 0.190343 Eh
Sum of electronic and zero-point Energies -794.642361 Eh
Sum of electronic and thermal Energies -794.626470 Eh
Sum of electronic and thermal Enthalpies -794.625526 Eh
Sum of electronic and thermal Free Energies -794.687030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8255 -6.2016 -2.0431 7.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6296 -94.5252 -96.8559 -10.7704 -6.3634 3.7744

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