GENERAL INFO

Title: 000278458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3
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: -684.508283847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9262 -0.3746 0.5442 1.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2395 -90.3459 -82.8611 2.0150 -4.3906 -5.8832

JOB |

Energies

Energy Value Units
SCF Done: -684.508214402 Eh
Zero-point correction 0.203873 Eh
Thermal correction to Energy 0.217930 Eh
Thermal correction to Enthalpy 0.218874 Eh
Thermal correction to Gibbs Free Energy 0.162564 Eh
Sum of electronic and zero-point Energies -684.304342 Eh
Sum of electronic and thermal Energies -684.290285 Eh
Sum of electronic and thermal Enthalpies -684.289340 Eh
Sum of electronic and thermal Free Energies -684.345650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9385 -0.4461 -0.4631 1.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1752 -87.3663 -85.9280 -2.8203 -4.0921 6.8290

Report data Creative Commons License
This HTML file Creative Commons License