GENERAL INFO

Title: 000165196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.28919120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6984 -0.2958 -0.7092 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1317 -72.3338 -72.8278 0.9216 -2.3250 -3.7267

JOB |

Energies

Energy Value Units
SCF Done: -1097.28919851 Eh
Zero-point correction 0.136753 Eh
Thermal correction to Energy 0.150606 Eh
Thermal correction to Enthalpy 0.151550 Eh
Thermal correction to Gibbs Free Energy 0.092649 Eh
Sum of electronic and zero-point Energies -1097.152445 Eh
Sum of electronic and thermal Energies -1097.138593 Eh
Sum of electronic and thermal Enthalpies -1097.137649 Eh
Sum of electronic and thermal Free Energies -1097.196549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6841 -0.2805 0.7496 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7051 -70.9549 -74.0801 0.7820 -1.5024 3.6041

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