GENERAL INFO

Title: 000060608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 3
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: -722.553373183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 1.8987 -1.5855 2.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4919 -92.6984 -86.9796 -4.3446 15.4846 9.5857

JOB |

Energies

Energy Value Units
SCF Done: -722.553353746 Eh
Zero-point correction 0.210639 Eh
Thermal correction to Energy 0.225233 Eh
Thermal correction to Enthalpy 0.226177 Eh
Thermal correction to Gibbs Free Energy 0.164381 Eh
Sum of electronic and zero-point Energies -722.342715 Eh
Sum of electronic and thermal Energies -722.328121 Eh
Sum of electronic and thermal Enthalpies -722.327176 Eh
Sum of electronic and thermal Free Energies -722.388972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2383 -2.0516 1.3795 2.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2849 -94.6656 -85.4079 5.4523 -14.7159 8.8959

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