GENERAL INFO

Title: 000186268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110555
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: -759.302728566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 0.6696 1.3277 4.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4065 -82.2838 -101.3812 1.3823 -5.2036 -2.5265

JOB |

Energies

Energy Value Units
SCF Done: -759.302707940 Eh
Zero-point correction 0.191117 Eh
Thermal correction to Energy 0.204851 Eh
Thermal correction to Enthalpy 0.205795 Eh
Thermal correction to Gibbs Free Energy 0.149381 Eh
Sum of electronic and zero-point Energies -759.111591 Eh
Sum of electronic and thermal Energies -759.097857 Eh
Sum of electronic and thermal Enthalpies -759.096913 Eh
Sum of electronic and thermal Free Energies -759.153327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1874 0.5440 -1.3194 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0155 -82.1734 -101.2646 -1.5102 -5.1142 2.8707

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