GENERAL INFO

Title: 000190923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113986
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: -759.419141995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6449 -5.3776 0.5064 7.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1279 -82.1779 -89.6306 1.9808 -5.1481 2.5447

JOB |

Energies

Energy Value Units
SCF Done: -759.419139448 Eh
Zero-point correction 0.195269 Eh
Thermal correction to Energy 0.209232 Eh
Thermal correction to Enthalpy 0.210176 Eh
Thermal correction to Gibbs Free Energy 0.153923 Eh
Sum of electronic and zero-point Energies -759.223870 Eh
Sum of electronic and thermal Energies -759.209908 Eh
Sum of electronic and thermal Enthalpies -759.208963 Eh
Sum of electronic and thermal Free Energies -759.265216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8120 5.0230 1.4251 7.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1412 -81.4432 -90.1898 0.1129 5.3181 -0.8848

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