GENERAL INFO

Title: 000169983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 7 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: -1038.00514136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4033 -2.0457 -7.2168 8.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
17.0054 -133.3391 -126.3170 1.6178 5.2802 -3.1030

JOB |

Energies

Energy Value Units
SCF Done: -1038.00515458 Eh
Zero-point correction 0.306381 Eh
Thermal correction to Energy 0.328086 Eh
Thermal correction to Enthalpy 0.329031 Eh
Thermal correction to Gibbs Free Energy 0.253046 Eh
Sum of electronic and zero-point Energies -1037.698773 Eh
Sum of electronic and thermal Energies -1037.677068 Eh
Sum of electronic and thermal Enthalpies -1037.676124 Eh
Sum of electronic and thermal Free Energies -1037.752109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5760 7.1873 1.8452 8.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
16.0253 -123.1521 -131.9850 6.5584 8.2346 -0.7977

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