GENERAL INFO

Title: 000116087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -626.607380613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4113 1.5085 1.2373 6.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2531 -89.6078 -78.7947 2.6731 -2.8687 -0.5127

JOB |

Energies

Energy Value Units
SCF Done: -626.607381247 Eh
Zero-point correction 0.211685 Eh
Thermal correction to Energy 0.225392 Eh
Thermal correction to Enthalpy 0.226336 Eh
Thermal correction to Gibbs Free Energy 0.170964 Eh
Sum of electronic and zero-point Energies -626.395697 Eh
Sum of electronic and thermal Energies -626.381989 Eh
Sum of electronic and thermal Enthalpies -626.381045 Eh
Sum of electronic and thermal Free Energies -626.436417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4328 -1.4440 1.2020 6.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7901 -89.6477 -78.8314 3.2806 2.8001 0.4430

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