GENERAL INFO

Title: 000195422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -477.653892115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5295 4.0759 -1.7748 5.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8600 -69.6188 -58.4896 -0.8378 -4.3663 -0.6803

JOB |

Energies

Energy Value Units
SCF Done: -477.653906585 Eh
Zero-point correction 0.239909 Eh
Thermal correction to Energy 0.253417 Eh
Thermal correction to Enthalpy 0.254362 Eh
Thermal correction to Gibbs Free Energy 0.198836 Eh
Sum of electronic and zero-point Energies -477.413998 Eh
Sum of electronic and thermal Energies -477.400489 Eh
Sum of electronic and thermal Enthalpies -477.399545 Eh
Sum of electronic and thermal Free Energies -477.455071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4231 -4.0440 2.0367 5.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2091 -69.8584 -58.6723 0.8430 4.6100 0.3022

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