GENERAL INFO

Title: 000183128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 F 3 N 4 O 6 S 1
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: -2785.39067227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2639 0.8568 3.2977 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9976 -210.1189 -177.9884 -10.5000 28.0921 4.0265

JOB |

Energies

Energy Value Units
SCF Done: -2785.39067030 Eh
Zero-point correction 0.201898 Eh
Thermal correction to Energy 0.228853 Eh
Thermal correction to Enthalpy 0.229797 Eh
Thermal correction to Gibbs Free Energy 0.142526 Eh
Sum of electronic and zero-point Energies -2785.188772 Eh
Sum of electronic and thermal Energies -2785.161818 Eh
Sum of electronic and thermal Enthalpies -2785.160873 Eh
Sum of electronic and thermal Free Energies -2785.248145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0250 -1.3931 3.1965 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8802 -200.6459 -189.1221 -26.6431 16.7826 -12.8001

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