GENERAL INFO

Title: 000284640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179769
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: -722.539677553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 1.7618 -0.7763 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5383 -93.5901 -89.8427 4.9826 -2.0765 -0.9377

JOB |

Energies

Energy Value Units
SCF Done: -722.539686330 Eh
Zero-point correction 0.210443 Eh
Thermal correction to Energy 0.225202 Eh
Thermal correction to Enthalpy 0.226146 Eh
Thermal correction to Gibbs Free Energy 0.166104 Eh
Sum of electronic and zero-point Energies -722.329243 Eh
Sum of electronic and thermal Energies -722.314484 Eh
Sum of electronic and thermal Enthalpies -722.313540 Eh
Sum of electronic and thermal Free Energies -722.373582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1677 -1.9249 -0.0769 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5848 -91.8128 -91.3017 -5.7036 -1.0800 -2.1473

Report data Creative Commons License
This HTML file Creative Commons License