GENERAL INFO

Title: 000294179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190210
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: -722.518875130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9145 3.8741 0.6349 4.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9178 -86.3690 -90.5020 -13.4085 0.0547 0.4952

JOB |

Energies

Energy Value Units
SCF Done: -722.518874420 Eh
Zero-point correction 0.210435 Eh
Thermal correction to Energy 0.224914 Eh
Thermal correction to Enthalpy 0.225858 Eh
Thermal correction to Gibbs Free Energy 0.167444 Eh
Sum of electronic and zero-point Energies -722.308439 Eh
Sum of electronic and thermal Energies -722.293960 Eh
Sum of electronic and thermal Enthalpies -722.293016 Eh
Sum of electronic and thermal Free Energies -722.351430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0592 3.7819 0.4947 4.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8093 -86.9176 -90.4875 -12.4142 1.6908 -0.3720

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