GENERAL INFO

Title: 000186730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -645.221543898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4413 -1.9581 -0.5635 8.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6007 -71.2993 -73.8646 5.1727 -4.5303 -0.6497

JOB |

Energies

Energy Value Units
SCF Done: -645.221563535 Eh
Zero-point correction 0.177397 Eh
Thermal correction to Energy 0.189843 Eh
Thermal correction to Enthalpy 0.190787 Eh
Thermal correction to Gibbs Free Energy 0.137278 Eh
Sum of electronic and zero-point Energies -645.044167 Eh
Sum of electronic and thermal Energies -645.031721 Eh
Sum of electronic and thermal Enthalpies -645.030777 Eh
Sum of electronic and thermal Free Energies -645.084285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4508 -1.9913 -0.1425 8.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9825 -71.5159 -74.7435 -5.7826 -6.1315 0.2494

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