GENERAL INFO

Title: 000064708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 F 1 N 3 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: -2305.82181963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6611 -4.2093 -3.9108 10.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4878 -193.7449 -201.1022 7.4395 2.7871 -10.7724

JOB |

Energies

Energy Value Units
SCF Done: -2305.82175069 Eh
Zero-point correction 0.339670 Eh
Thermal correction to Energy 0.369220 Eh
Thermal correction to Enthalpy 0.370164 Eh
Thermal correction to Gibbs Free Energy 0.274916 Eh
Sum of electronic and zero-point Energies -2305.482081 Eh
Sum of electronic and thermal Energies -2305.452531 Eh
Sum of electronic and thermal Enthalpies -2305.451586 Eh
Sum of electronic and thermal Free Energies -2305.546835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7362 4.7877 -2.9646 10.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4508 -193.1578 -201.0901 6.5349 -2.9767 11.2472

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