GENERAL INFO

Title: 000086894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -854.543808141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.8201 1.0959 -0.0546 23.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.7092 -107.2254 -91.3419 2.1290 -0.2518 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -854.543821925 Eh
Zero-point correction 0.267162 Eh
Thermal correction to Energy 0.283971 Eh
Thermal correction to Enthalpy 0.284916 Eh
Thermal correction to Gibbs Free Energy 0.221907 Eh
Sum of electronic and zero-point Energies -854.276660 Eh
Sum of electronic and thermal Energies -854.259850 Eh
Sum of electronic and thermal Enthalpies -854.258906 Eh
Sum of electronic and thermal Free Energies -854.321915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7615 1.2768 0.0026 22.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8976 -107.2137 -91.3426 -2.6034 -0.0683 0.0206

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