GENERAL INFO

Title: 000133438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -834.498453573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4044 -0.0022 0.2168 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9188 -109.7701 -92.0827 0.0618 12.4962 0.0610

JOB |

Energies

Energy Value Units
SCF Done: -834.498453500 Eh
Zero-point correction 0.198615 Eh
Thermal correction to Energy 0.213288 Eh
Thermal correction to Enthalpy 0.214233 Eh
Thermal correction to Gibbs Free Energy 0.153655 Eh
Sum of electronic and zero-point Energies -834.299839 Eh
Sum of electronic and thermal Energies -834.285165 Eh
Sum of electronic and thermal Enthalpies -834.284221 Eh
Sum of electronic and thermal Free Energies -834.344799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4045 -0.0001 -0.2142 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1766 -109.7703 -92.0645 -0.0360 12.3740 -0.0094

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