GENERAL INFO

Title: 000013699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9818
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: -722.492448983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6519 6.3371 -0.5106 6.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9928 -83.9287 -89.9947 7.3603 -4.9787 1.0522

JOB |

Energies

Energy Value Units
SCF Done: -722.492450947 Eh
Zero-point correction 0.207804 Eh
Thermal correction to Energy 0.222407 Eh
Thermal correction to Enthalpy 0.223351 Eh
Thermal correction to Gibbs Free Energy 0.164845 Eh
Sum of electronic and zero-point Energies -722.284647 Eh
Sum of electronic and thermal Energies -722.270044 Eh
Sum of electronic and thermal Enthalpies -722.269100 Eh
Sum of electronic and thermal Free Energies -722.327606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6823 6.2942 -0.7995 6.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6856 -84.0419 -90.1707 7.0024 -4.9005 0.8022

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