GENERAL INFO

Title: 000078637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52944
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: -645.144914993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1697 5.4656 -1.6382 6.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9163 -81.5142 -79.1634 -5.1357 -6.2788 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -645.144913445 Eh
Zero-point correction 0.176617 Eh
Thermal correction to Energy 0.188685 Eh
Thermal correction to Enthalpy 0.189629 Eh
Thermal correction to Gibbs Free Energy 0.137533 Eh
Sum of electronic and zero-point Energies -644.968297 Eh
Sum of electronic and thermal Energies -644.956228 Eh
Sum of electronic and thermal Enthalpies -644.955284 Eh
Sum of electronic and thermal Free Energies -645.007380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2214 -5.5114 1.3600 6.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9737 -81.0579 -79.1367 5.8100 6.2186 0.3824

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