GENERAL INFO

Title: 000044944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -931.480516203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9682 -1.0196 -0.4996 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4532 -100.9062 -120.6216 8.4963 -5.7708 11.7074

JOB |

Energies

Energy Value Units
SCF Done: -931.480479349 Eh
Zero-point correction 0.283924 Eh
Thermal correction to Energy 0.305282 Eh
Thermal correction to Enthalpy 0.306226 Eh
Thermal correction to Gibbs Free Energy 0.231492 Eh
Sum of electronic and zero-point Energies -931.196555 Eh
Sum of electronic and thermal Energies -931.175197 Eh
Sum of electronic and thermal Enthalpies -931.174253 Eh
Sum of electronic and thermal Free Energies -931.248988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 0.7449 0.4630 1.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5613 -101.6595 -122.0793 1.3194 2.1021 11.6974

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