GENERAL INFO

Title: 000160703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4 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: -647.157343730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5121 5.1284 1.4243 7.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5834 -83.8647 -86.6370 4.6502 -11.9236 -1.2843

JOB |

Energies

Energy Value Units
SCF Done: -647.157367863 Eh
Zero-point correction 0.275619 Eh
Thermal correction to Energy 0.291012 Eh
Thermal correction to Enthalpy 0.291956 Eh
Thermal correction to Gibbs Free Energy 0.230987 Eh
Sum of electronic and zero-point Energies -646.881749 Eh
Sum of electronic and thermal Energies -646.866356 Eh
Sum of electronic and thermal Enthalpies -646.865412 Eh
Sum of electronic and thermal Free Energies -646.926381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5997 5.0724 1.2777 7.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7214 -84.7423 -87.8779 2.9179 -10.1703 -1.1809

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