GENERAL INFO

Title: 000182828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 3 N 1 O 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1210.81096217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4475 3.9844 -2.1306 4.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3902 -114.4146 -100.2938 -6.8971 0.2168 0.2740

JOB |

Energies

Energy Value Units
SCF Done: -1210.81096461 Eh
Zero-point correction 0.137826 Eh
Thermal correction to Energy 0.153007 Eh
Thermal correction to Enthalpy 0.153951 Eh
Thermal correction to Gibbs Free Energy 0.092695 Eh
Sum of electronic and zero-point Energies -1210.673139 Eh
Sum of electronic and thermal Energies -1210.657958 Eh
Sum of electronic and thermal Enthalpies -1210.657013 Eh
Sum of electronic and thermal Free Energies -1210.718270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 4.2025 -0.7357 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1364 -113.0789 -100.3045 -4.5061 3.5673 -1.6254

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