GENERAL INFO

Title: 000078204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -514.586934020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8059 -1.0376 0.0415 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0743 -68.1569 -69.5312 0.0720 -0.8112 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -514.586915431 Eh
Zero-point correction 0.222596 Eh
Thermal correction to Energy 0.235940 Eh
Thermal correction to Enthalpy 0.236884 Eh
Thermal correction to Gibbs Free Energy 0.181538 Eh
Sum of electronic and zero-point Energies -514.364319 Eh
Sum of electronic and thermal Energies -514.350975 Eh
Sum of electronic and thermal Enthalpies -514.350031 Eh
Sum of electronic and thermal Free Energies -514.405377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7939 -1.0922 -0.0302 4.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3998 -68.1164 -69.5296 0.4308 0.1431 0.0232

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