GENERAL INFO

Title: 000186277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -775.212211674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7268 0.8164 0.0500 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3873 -84.6031 -94.9128 -14.5937 0.1659 0.2005

JOB |

Energies

Energy Value Units
SCF Done: -775.212197878 Eh
Zero-point correction 0.247321 Eh
Thermal correction to Energy 0.264927 Eh
Thermal correction to Enthalpy 0.265871 Eh
Thermal correction to Gibbs Free Energy 0.197995 Eh
Sum of electronic and zero-point Energies -774.964877 Eh
Sum of electronic and thermal Energies -774.947271 Eh
Sum of electronic and thermal Enthalpies -774.946327 Eh
Sum of electronic and thermal Free Energies -775.014203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9050 0.1453 -0.0509 1.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6874 -94.3491 -94.9055 10.6264 -0.0503 -0.2465

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