GENERAL INFO

Title: 000178745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 4
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: -816.005941018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5224 4.2216 0.0009 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9479 -95.9857 -99.4077 -16.5347 0.0049 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -816.005904086 Eh
Zero-point correction 0.164728 Eh
Thermal correction to Energy 0.176605 Eh
Thermal correction to Enthalpy 0.177549 Eh
Thermal correction to Gibbs Free Energy 0.126224 Eh
Sum of electronic and zero-point Energies -815.841176 Eh
Sum of electronic and thermal Energies -815.829299 Eh
Sum of electronic and thermal Enthalpies -815.828355 Eh
Sum of electronic and thermal Free Energies -815.879680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6242 4.1345 0.0009 5.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3685 -94.8908 -99.4072 -16.3387 0.0047 -0.0024

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