GENERAL INFO

Title: 000035018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 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: -721.085587560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1762 -1.6371 0.0197 6.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8507 -74.6301 -89.5004 -8.3072 -0.0062 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -721.085584761 Eh
Zero-point correction 0.253955 Eh
Thermal correction to Energy 0.270757 Eh
Thermal correction to Enthalpy 0.271701 Eh
Thermal correction to Gibbs Free Energy 0.207928 Eh
Sum of electronic and zero-point Energies -720.831630 Eh
Sum of electronic and thermal Energies -720.814828 Eh
Sum of electronic and thermal Enthalpies -720.813884 Eh
Sum of electronic and thermal Free Energies -720.877657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1715 -1.6546 0.0431 6.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6586 -74.7248 -89.5005 -8.7154 0.0538 -0.0231

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