GENERAL INFO

Title: 000206040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.576839394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0360 0.1464 0.7635 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2584 -106.9901 -91.1657 15.7597 1.0348 -2.1877

JOB |

Energies

Energy Value Units
SCF Done: -760.576837802 Eh
Zero-point correction 0.214783 Eh
Thermal correction to Energy 0.230367 Eh
Thermal correction to Enthalpy 0.231311 Eh
Thermal correction to Gibbs Free Energy 0.169063 Eh
Sum of electronic and zero-point Energies -760.362055 Eh
Sum of electronic and thermal Energies -760.346471 Eh
Sum of electronic and thermal Enthalpies -760.345527 Eh
Sum of electronic and thermal Free Energies -760.407775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0382 0.1287 0.7614 2.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5983 -105.5502 -91.7466 16.5894 2.4026 -3.6846

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