GENERAL INFO

Title: 000040637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27910
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: -722.468923993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7083 3.0288 -3.3287 5.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0597 -88.0385 -90.2556 -11.0297 5.1408 -3.0537

JOB |

Energies

Energy Value Units
SCF Done: -722.468937449 Eh
Zero-point correction 0.206799 Eh
Thermal correction to Energy 0.221252 Eh
Thermal correction to Enthalpy 0.222197 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -722.262138 Eh
Sum of electronic and thermal Energies -722.247685 Eh
Sum of electronic and thermal Enthalpies -722.246741 Eh
Sum of electronic and thermal Free Energies -722.306014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0044 -1.4473 4.0577 5.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4469 -89.2287 -87.6356 9.1145 -8.2752 -3.5949

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