GENERAL INFO

Title: 000065549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -719.966556672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 -0.7748 0.2920 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6550 -79.8380 -87.8893 -2.2020 -1.4097 5.7307

JOB |

Energies

Energy Value Units
SCF Done: -719.966521862 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.249254 Eh
Thermal correction to Enthalpy 0.250198 Eh
Thermal correction to Gibbs Free Energy 0.191406 Eh
Sum of electronic and zero-point Energies -719.731724 Eh
Sum of electronic and thermal Energies -719.717268 Eh
Sum of electronic and thermal Enthalpies -719.716323 Eh
Sum of electronic and thermal Free Energies -719.775115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7688 0.8741 0.4048 2.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0911 -76.4679 -90.5984 -1.4466 0.0091 1.0758

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