GENERAL INFO

Title: 000178207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 3 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1230.61090535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1464 -3.2912 -0.4890 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3164 -106.6230 -100.7510 -9.0483 1.9263 -1.9341

JOB |

Energies

Energy Value Units
SCF Done: -1230.61090320 Eh
Zero-point correction 0.180992 Eh
Thermal correction to Energy 0.196460 Eh
Thermal correction to Enthalpy 0.197404 Eh
Thermal correction to Gibbs Free Energy 0.133494 Eh
Sum of electronic and zero-point Energies -1230.429911 Eh
Sum of electronic and thermal Energies -1230.414443 Eh
Sum of electronic and thermal Enthalpies -1230.413499 Eh
Sum of electronic and thermal Free Energies -1230.477409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1295 3.3055 -0.5639 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5383 -107.2688 -101.2472 -9.1381 -1.6183 1.8695

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