GENERAL INFO

Title: 000168891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 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: -754.011634532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5046 0.3758 -3.7668 5.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5730 -93.4525 -81.2154 -0.1023 9.2060 -0.2499

JOB |

Energies

Energy Value Units
SCF Done: -754.011617589 Eh
Zero-point correction 0.235921 Eh
Thermal correction to Energy 0.252398 Eh
Thermal correction to Enthalpy 0.253343 Eh
Thermal correction to Gibbs Free Energy 0.191411 Eh
Sum of electronic and zero-point Energies -753.775697 Eh
Sum of electronic and thermal Energies -753.759219 Eh
Sum of electronic and thermal Enthalpies -753.758275 Eh
Sum of electronic and thermal Free Energies -753.820206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4694 -0.0477 3.8267 5.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3187 -93.4555 -81.4827 0.2261 9.2704 0.3928

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