GENERAL INFO

Title: 000232130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.533230369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9271 1.0134 -2.4155 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2980 -91.5293 -85.8613 1.1752 -3.2243 2.2237

JOB |

Energies

Energy Value Units
SCF Done: -722.533218233 Eh
Zero-point correction 0.210130 Eh
Thermal correction to Energy 0.224842 Eh
Thermal correction to Enthalpy 0.225786 Eh
Thermal correction to Gibbs Free Energy 0.164781 Eh
Sum of electronic and zero-point Energies -722.323088 Eh
Sum of electronic and thermal Energies -722.308377 Eh
Sum of electronic and thermal Enthalpies -722.307432 Eh
Sum of electronic and thermal Free Energies -722.368437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8216 -0.8879 2.5017 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8337 -86.6368 -90.0805 1.0737 -3.4715 -3.2250

Report data Creative Commons License
This HTML file Creative Commons License