GENERAL INFO

Title: 000116513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 F 3 N 2 O 3 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: -2069.89030229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 5.5654 5.6705 7.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3690 -151.1609 -155.2294 23.1248 0.1812 -8.8066

JOB |

Energies

Energy Value Units
SCF Done: -2069.89029873 Eh
Zero-point correction 0.246847 Eh
Thermal correction to Energy 0.270883 Eh
Thermal correction to Enthalpy 0.271828 Eh
Thermal correction to Gibbs Free Energy 0.188592 Eh
Sum of electronic and zero-point Energies -2069.643452 Eh
Sum of electronic and thermal Energies -2069.619415 Eh
Sum of electronic and thermal Enthalpies -2069.618471 Eh
Sum of electronic and thermal Free Energies -2069.701706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5452 5.1465 6.0462 7.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2120 -150.1772 -157.2762 23.8769 0.3236 -7.9748

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