GENERAL INFO

Title: 000096558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -627.721018550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3917 -0.2141 -0.2421 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9738 -90.8332 -76.2737 -5.9494 1.6780 -0.0852

JOB |

Energies

Energy Value Units
SCF Done: -627.721033242 Eh
Zero-point correction 0.234493 Eh
Thermal correction to Energy 0.247732 Eh
Thermal correction to Enthalpy 0.248677 Eh
Thermal correction to Gibbs Free Energy 0.193905 Eh
Sum of electronic and zero-point Energies -627.486541 Eh
Sum of electronic and thermal Energies -627.473301 Eh
Sum of electronic and thermal Enthalpies -627.472357 Eh
Sum of electronic and thermal Free Energies -627.527128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3885 -0.2256 -0.2634 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9495 -90.8675 -76.4052 -5.8265 1.1587 -1.3972

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