GENERAL INFO

Title: 000064683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 3
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: -738.538393127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7135 -7.6296 -1.9128 8.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2882 -82.6540 -88.1557 -13.4065 -5.3975 -5.1870

JOB |

Energies

Energy Value Units
SCF Done: -738.538385886 Eh
Zero-point correction 0.198498 Eh
Thermal correction to Energy 0.212422 Eh
Thermal correction to Enthalpy 0.213366 Eh
Thermal correction to Gibbs Free Energy 0.156726 Eh
Sum of electronic and zero-point Energies -738.339888 Eh
Sum of electronic and thermal Energies -738.325964 Eh
Sum of electronic and thermal Enthalpies -738.325020 Eh
Sum of electronic and thermal Free Energies -738.381660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7596 -7.5745 2.0819 8.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6253 -83.3537 -88.5018 13.9494 -5.6075 5.3561

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