GENERAL INFO

Title: 000274637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169717
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: -722.577527529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9505 0.0754 -0.9721 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5744 -97.6405 -90.6698 -0.6121 5.0618 -0.1980

JOB |

Energies

Energy Value Units
SCF Done: -722.577522947 Eh
Zero-point correction 0.213234 Eh
Thermal correction to Energy 0.226482 Eh
Thermal correction to Enthalpy 0.227426 Eh
Thermal correction to Gibbs Free Energy 0.172145 Eh
Sum of electronic and zero-point Energies -722.364289 Eh
Sum of electronic and thermal Energies -722.351041 Eh
Sum of electronic and thermal Enthalpies -722.350097 Eh
Sum of electronic and thermal Free Energies -722.405378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9512 -0.0884 0.9691 2.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7301 -97.4947 -90.8514 -0.2354 5.0230 -0.9984

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