GENERAL INFO

Title: 000180818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 4 N 1 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: -1238.83293942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9610 -0.9195 0.5233 6.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6100 -91.2930 -104.0476 -4.0909 10.8558 -5.5814

JOB |

Energies

Energy Value Units
SCF Done: -1238.83293289 Eh
Zero-point correction 0.193229 Eh
Thermal correction to Energy 0.210509 Eh
Thermal correction to Enthalpy 0.211454 Eh
Thermal correction to Gibbs Free Energy 0.146928 Eh
Sum of electronic and zero-point Energies -1238.639704 Eh
Sum of electronic and thermal Energies -1238.622423 Eh
Sum of electronic and thermal Enthalpies -1238.621479 Eh
Sum of electronic and thermal Free Energies -1238.686005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9491 -0.8994 0.6717 6.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6278 -91.1399 -104.7951 -4.1622 10.4950 -5.3333

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