GENERAL INFO

Title: 000240763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148416
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: -723.716310990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 2.1227 1.8060 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7127 -88.9526 -86.2971 6.8736 2.5103 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -723.716304472 Eh
Zero-point correction 0.232657 Eh
Thermal correction to Energy 0.247852 Eh
Thermal correction to Enthalpy 0.248796 Eh
Thermal correction to Gibbs Free Energy 0.187916 Eh
Sum of electronic and zero-point Energies -723.483647 Eh
Sum of electronic and thermal Energies -723.468452 Eh
Sum of electronic and thermal Enthalpies -723.467508 Eh
Sum of electronic and thermal Free Energies -723.528389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4263 1.1214 1.1949 4.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3355 -93.2281 -86.5980 7.0608 1.5273 -0.6633

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