GENERAL INFO

Title: 000164775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 N 1 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: -701.672635159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9533 -5.5084 -0.0054 11.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0200 -87.1996 -85.0143 5.0228 -0.3633 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -701.672623011 Eh
Zero-point correction 0.131055 Eh
Thermal correction to Energy 0.143128 Eh
Thermal correction to Enthalpy 0.144072 Eh
Thermal correction to Gibbs Free Energy 0.092263 Eh
Sum of electronic and zero-point Energies -701.541568 Eh
Sum of electronic and thermal Energies -701.529495 Eh
Sum of electronic and thermal Enthalpies -701.528551 Eh
Sum of electronic and thermal Free Energies -701.580360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0608 -5.3097 -0.0017 11.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3564 -87.4387 -85.0104 -5.0216 0.0185 -0.0026

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