GENERAL INFO

Title: 000066160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39615
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: -759.448270314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5711 0.2715 0.0950 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5045 -90.4584 -104.2415 -5.2767 -1.6339 3.3003

JOB |

Energies

Energy Value Units
SCF Done: -759.448252331 Eh
Zero-point correction 0.195496 Eh
Thermal correction to Energy 0.208155 Eh
Thermal correction to Enthalpy 0.209099 Eh
Thermal correction to Gibbs Free Energy 0.156424 Eh
Sum of electronic and zero-point Energies -759.252756 Eh
Sum of electronic and thermal Energies -759.240097 Eh
Sum of electronic and thermal Enthalpies -759.239153 Eh
Sum of electronic and thermal Free Energies -759.291829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 -0.3095 -0.0287 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5452 -89.5227 -104.9938 5.5845 0.4177 0.1672

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