GENERAL INFO

Title: 000244420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149255
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: -722.559890732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9854 -7.2378 -1.9160 7.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6296 -85.3279 -90.0252 -8.3434 -1.7628 3.1144

JOB |

Energies

Energy Value Units
SCF Done: -722.559874217 Eh
Zero-point correction 0.210390 Eh
Thermal correction to Energy 0.225324 Eh
Thermal correction to Enthalpy 0.226268 Eh
Thermal correction to Gibbs Free Energy 0.167100 Eh
Sum of electronic and zero-point Energies -722.349484 Eh
Sum of electronic and thermal Energies -722.334550 Eh
Sum of electronic and thermal Enthalpies -722.333606 Eh
Sum of electronic and thermal Free Energies -722.392774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 7.5194 -0.3589 7.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8036 -85.9804 -91.1029 -7.2811 0.6709 -1.6032

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