GENERAL INFO

Title: 000240856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148340
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: -722.509099269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6957 -4.0670 0.2827 5.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0412 -82.2015 -91.1136 -6.5351 -1.0042 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -722.509123818 Eh
Zero-point correction 0.209146 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.166137 Eh
Sum of electronic and zero-point Energies -722.299978 Eh
Sum of electronic and thermal Energies -722.285252 Eh
Sum of electronic and thermal Enthalpies -722.284308 Eh
Sum of electronic and thermal Free Energies -722.342987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1434 3.6203 0.0127 5.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6806 -81.3913 -91.1851 7.5664 0.0304 -0.0105

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