GENERAL INFO

Title: 000214978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127668
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: -760.629774019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1063 -1.3132 -0.2354 2.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9501 -107.6781 -89.4909 6.7076 0.7743 -11.0303

JOB |

Energies

Energy Value Units
SCF Done: -760.629744577 Eh
Zero-point correction 0.218083 Eh
Thermal correction to Energy 0.232529 Eh
Thermal correction to Enthalpy 0.233473 Eh
Thermal correction to Gibbs Free Energy 0.174664 Eh
Sum of electronic and zero-point Energies -760.411662 Eh
Sum of electronic and thermal Energies -760.397215 Eh
Sum of electronic and thermal Enthalpies -760.396271 Eh
Sum of electronic and thermal Free Energies -760.455081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1129 -1.2939 -0.2780 2.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2264 -112.9209 -84.3917 -6.5714 -1.7895 0.5745

Report data Creative Commons License
This HTML file Creative Commons License