GENERAL INFO

Title: 000133131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -760.872711412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6551 0.8594 -1.9075 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3864 -111.3018 -87.4619 -8.5992 -5.5069 6.1947

JOB |

Energies

Energy Value Units
SCF Done: -760.872741742 Eh
Zero-point correction 0.231749 Eh
Thermal correction to Energy 0.247201 Eh
Thermal correction to Enthalpy 0.248146 Eh
Thermal correction to Gibbs Free Energy 0.187935 Eh
Sum of electronic and zero-point Energies -760.640993 Eh
Sum of electronic and thermal Energies -760.625540 Eh
Sum of electronic and thermal Enthalpies -760.624596 Eh
Sum of electronic and thermal Free Energies -760.684807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 0.8699 1.9853 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1870 -112.1235 -88.3528 7.6965 -3.0712 -3.9294

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