GENERAL INFO

Title: 000109029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -759.404003095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6092 -3.2981 -0.0756 6.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0459 -98.1722 -92.9950 3.2093 0.5612 -0.2161

JOB |

Energies

Energy Value Units
SCF Done: -759.403995654 Eh
Zero-point correction 0.192867 Eh
Thermal correction to Energy 0.206904 Eh
Thermal correction to Enthalpy 0.207849 Eh
Thermal correction to Gibbs Free Energy 0.151241 Eh
Sum of electronic and zero-point Energies -759.211128 Eh
Sum of electronic and thermal Energies -759.197091 Eh
Sum of electronic and thermal Enthalpies -759.196147 Eh
Sum of electronic and thermal Free Energies -759.252754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5537 -3.3915 0.0039 6.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2203 -98.2698 -92.9928 -2.8352 0.0030 -0.0366

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