GENERAL INFO

Title: 000279436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.514650795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 1.6746 -0.1878 2.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2673 -104.8693 -94.2927 -0.0945 -1.0267 -0.1735

JOB |

Energies

Energy Value Units
SCF Done: -796.514659363 Eh
Zero-point correction 0.191812 Eh
Thermal correction to Energy 0.207035 Eh
Thermal correction to Enthalpy 0.207979 Eh
Thermal correction to Gibbs Free Energy 0.146670 Eh
Sum of electronic and zero-point Energies -796.322847 Eh
Sum of electronic and thermal Energies -796.307625 Eh
Sum of electronic and thermal Enthalpies -796.306681 Eh
Sum of electronic and thermal Free Energies -796.367989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 1.6808 0.0610 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4303 -104.8029 -94.3846 -0.2197 -1.0940 0.8861

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