GENERAL INFO

Title: 000102698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 5 O 6
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: -1877.51835916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 4.0826 -6.1994 7.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4381 -173.3901 -178.3829 27.0878 -14.6168 -9.9359

JOB |

Energies

Energy Value Units
SCF Done: -1877.51834379 Eh
Zero-point correction 0.303814 Eh
Thermal correction to Energy 0.331380 Eh
Thermal correction to Enthalpy 0.332324 Eh
Thermal correction to Gibbs Free Energy 0.240523 Eh
Sum of electronic and zero-point Energies -1877.214530 Eh
Sum of electronic and thermal Energies -1877.186964 Eh
Sum of electronic and thermal Enthalpies -1877.186019 Eh
Sum of electronic and thermal Free Energies -1877.277821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0120 -3.0802 -6.7589 7.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4924 -176.4737 -174.8013 25.7109 18.9953 8.9930

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