GENERAL INFO

Title: 000116045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 1
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: -553.802643455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5484 3.5158 1.8097 4.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5511 -74.0934 -76.4805 8.5673 0.2877 -1.0215

JOB |

Energies

Energy Value Units
SCF Done: -553.802574273 Eh
Zero-point correction 0.252779 Eh
Thermal correction to Energy 0.266195 Eh
Thermal correction to Enthalpy 0.267139 Eh
Thermal correction to Gibbs Free Energy 0.210651 Eh
Sum of electronic and zero-point Energies -553.549795 Eh
Sum of electronic and thermal Energies -553.536380 Eh
Sum of electronic and thermal Enthalpies -553.535435 Eh
Sum of electronic and thermal Free Energies -553.591924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4579 -3.9637 -0.4452 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0542 -75.4757 -75.1638 7.2031 4.3601 0.9567

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