GENERAL INFO

Title: 000189689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -759.610378996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1637 -1.2207 1.2368 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8490 -92.9094 -89.1886 5.3991 -14.9202 9.9631

JOB |

Energies

Energy Value Units
SCF Done: -759.610365366 Eh
Zero-point correction 0.207173 Eh
Thermal correction to Energy 0.222754 Eh
Thermal correction to Enthalpy 0.223699 Eh
Thermal correction to Gibbs Free Energy 0.159983 Eh
Sum of electronic and zero-point Energies -759.403192 Eh
Sum of electronic and thermal Energies -759.387611 Eh
Sum of electronic and thermal Enthalpies -759.386667 Eh
Sum of electronic and thermal Free Energies -759.450382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1349 -1.2686 1.2151 2.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9621 -93.7369 -89.1048 5.6176 -14.2625 9.9819

Report data Creative Commons License
This HTML file Creative Commons License