GENERAL INFO

Title: 000267339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O3
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: -723.733269295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9580 4.3221 -1.7581 5.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2111 -80.1730 -92.9568 -6.0860 -9.2697 -4.3616

JOB |

Energies

Energy Value Units
SCF Done: -723.733275391 Eh
Zero-point correction 0.233381 Eh
Thermal correction to Energy 0.248856 Eh
Thermal correction to Enthalpy 0.249800 Eh
Thermal correction to Gibbs Free Energy 0.189196 Eh
Sum of electronic and zero-point Energies -723.499895 Eh
Sum of electronic and thermal Energies -723.484419 Eh
Sum of electronic and thermal Enthalpies -723.483475 Eh
Sum of electronic and thermal Free Energies -723.544079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3047 4.2549 -1.2229 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2124 -80.9071 -92.6897 -6.6814 -9.8125 -3.0935

Report data Creative Commons License
This HTML file Creative Commons License