GENERAL INFO

Title: 000114663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -665.833302926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1309 1.5381 -0.9781 6.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1102 -84.7069 -85.2993 9.9457 7.4827 -7.7090

JOB |

Energies

Energy Value Units
SCF Done: -665.833302759 Eh
Zero-point correction 0.239942 Eh
Thermal correction to Energy 0.253964 Eh
Thermal correction to Enthalpy 0.254908 Eh
Thermal correction to Gibbs Free Energy 0.198517 Eh
Sum of electronic and zero-point Energies -665.593361 Eh
Sum of electronic and thermal Energies -665.579339 Eh
Sum of electronic and thermal Enthalpies -665.578394 Eh
Sum of electronic and thermal Free Energies -665.634786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1103 -1.5919 -1.0226 6.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1506 -83.7126 -86.2294 9.9541 -7.9366 7.0736

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