GENERAL INFO

Title: 000048161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -684.515836052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8566 -0.0144 0.5351 1.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9000 -90.3609 -86.3983 0.4459 -6.5581 -2.5959

JOB |

Energies

Energy Value Units
SCF Done: -684.515868994 Eh
Zero-point correction 0.203482 Eh
Thermal correction to Energy 0.217814 Eh
Thermal correction to Enthalpy 0.218758 Eh
Thermal correction to Gibbs Free Energy 0.162262 Eh
Sum of electronic and zero-point Energies -684.312387 Eh
Sum of electronic and thermal Energies -684.298055 Eh
Sum of electronic and thermal Enthalpies -684.297111 Eh
Sum of electronic and thermal Free Energies -684.353607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7482 -0.5512 -0.6090 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2935 -85.6151 -88.9645 -4.1321 -5.3658 3.9768

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