GENERAL INFO

Title: 000099498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -550.219358616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7633 2.2492 -2.6973 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3121 -61.5790 -75.8914 10.7336 -10.0199 -0.0900

JOB |

Energies

Energy Value Units
SCF Done: -550.219361656 Eh
Zero-point correction 0.184424 Eh
Thermal correction to Energy 0.196768 Eh
Thermal correction to Enthalpy 0.197712 Eh
Thermal correction to Gibbs Free Energy 0.143904 Eh
Sum of electronic and zero-point Energies -550.034938 Eh
Sum of electronic and thermal Energies -550.022594 Eh
Sum of electronic and thermal Enthalpies -550.021650 Eh
Sum of electronic and thermal Free Energies -550.075458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8602 -2.0657 -2.7778 3.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7379 -62.0916 -76.4128 9.8623 9.9282 0.3779

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