GENERAL INFO

Title: 000094755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -835.407071194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4935 -0.2764 -0.9683 6.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6602 -98.0726 -100.7443 15.8349 17.1711 8.5836

JOB |

Energies

Energy Value Units
SCF Done: -835.407116633 Eh
Zero-point correction 0.203860 Eh
Thermal correction to Energy 0.218896 Eh
Thermal correction to Enthalpy 0.219841 Eh
Thermal correction to Gibbs Free Energy 0.159842 Eh
Sum of electronic and zero-point Energies -835.203257 Eh
Sum of electronic and thermal Energies -835.188220 Eh
Sum of electronic and thermal Enthalpies -835.187276 Eh
Sum of electronic and thermal Free Energies -835.247274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5330 0.7046 0.0493 6.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1391 -89.4141 -107.8757 22.0803 0.1487 -0.1694

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