GENERAL INFO

Title: 000023206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 3
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: -722.538001535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 -3.7180 -5.8555 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1434 -82.1626 -90.1770 2.9104 12.9361 -5.3629

JOB |

Energies

Energy Value Units
SCF Done: -722.537997647 Eh
Zero-point correction 0.209743 Eh
Thermal correction to Energy 0.224836 Eh
Thermal correction to Enthalpy 0.225780 Eh
Thermal correction to Gibbs Free Energy 0.166167 Eh
Sum of electronic and zero-point Energies -722.328255 Eh
Sum of electronic and thermal Energies -722.313162 Eh
Sum of electronic and thermal Enthalpies -722.312218 Eh
Sum of electronic and thermal Free Energies -722.371831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7524 -2.6060 -6.4225 6.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0045 -80.6486 -93.0625 0.3666 12.7553 -3.9527

Report data Creative Commons License
This HTML file Creative Commons License