GENERAL INFO

Title: 000096365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64375
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: -722.419857293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5789 -5.2753 -0.9622 5.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7854 -93.1258 -85.3110 -4.9206 -0.7206 2.2566

JOB |

Energies

Energy Value Units
SCF Done: -722.419833204 Eh
Zero-point correction 0.212295 Eh
Thermal correction to Energy 0.224994 Eh
Thermal correction to Enthalpy 0.225938 Eh
Thermal correction to Gibbs Free Energy 0.172682 Eh
Sum of electronic and zero-point Energies -722.207538 Eh
Sum of electronic and thermal Energies -722.194840 Eh
Sum of electronic and thermal Enthalpies -722.193895 Eh
Sum of electronic and thermal Free Energies -722.247151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 -5.3354 0.7185 5.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1827 -89.8451 -87.5270 -5.4087 1.1304 4.4801

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