GENERAL INFO

Title: 000267338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165234
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: -722.574345934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1575 4.2930 -2.1123 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8542 -81.6712 -89.4493 12.5390 -5.9781 -4.0390

JOB |

Energies

Energy Value Units
SCF Done: -722.574340038 Eh
Zero-point correction 0.209713 Eh
Thermal correction to Energy 0.224928 Eh
Thermal correction to Enthalpy 0.225872 Eh
Thermal correction to Gibbs Free Energy 0.163096 Eh
Sum of electronic and zero-point Energies -722.364627 Eh
Sum of electronic and thermal Energies -722.349412 Eh
Sum of electronic and thermal Enthalpies -722.348468 Eh
Sum of electronic and thermal Free Energies -722.411244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1177 4.7857 0.0108 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2726 -81.9066 -91.1381 13.4705 0.0058 0.0143

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