GENERAL INFO

Title: 000054327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 4
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: -796.340114950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1946 1.5898 1.4599 5.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2617 -91.5380 -93.1324 -11.8054 -17.4635 -0.1893

JOB |

Energies

Energy Value Units
SCF Done: -796.340108934 Eh
Zero-point correction 0.190241 Eh
Thermal correction to Energy 0.204961 Eh
Thermal correction to Enthalpy 0.205905 Eh
Thermal correction to Gibbs Free Energy 0.145915 Eh
Sum of electronic and zero-point Energies -796.149868 Eh
Sum of electronic and thermal Energies -796.135148 Eh
Sum of electronic and thermal Enthalpies -796.134204 Eh
Sum of electronic and thermal Free Energies -796.194194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9934 2.5637 0.3741 5.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6968 -88.7343 -91.7680 17.9187 0.8098 0.7920

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