GENERAL INFO

Title: 000220810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133132
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: -722.484519626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 2.9203 1.5482 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2148 -99.7034 -92.3375 -3.0273 5.9360 5.9632

JOB |

Energies

Energy Value Units
SCF Done: -722.484529962 Eh
Zero-point correction 0.207843 Eh
Thermal correction to Energy 0.222946 Eh
Thermal correction to Enthalpy 0.223890 Eh
Thermal correction to Gibbs Free Energy 0.164790 Eh
Sum of electronic and zero-point Energies -722.276687 Eh
Sum of electronic and thermal Energies -722.261584 Eh
Sum of electronic and thermal Enthalpies -722.260640 Eh
Sum of electronic and thermal Free Energies -722.319740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2618 -2.9782 -2.0761 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0691 -98.9346 -91.8810 9.2249 -5.0530 3.6137

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