GENERAL INFO

Title: 000117418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1170.92771271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2302 -5.5380 -0.1222 5.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3668 -78.8840 -88.1370 7.6223 -0.0503 0.3995

JOB |

Energies

Energy Value Units
SCF Done: -1170.92772621 Eh
Zero-point correction 0.101737 Eh
Thermal correction to Energy 0.113284 Eh
Thermal correction to Enthalpy 0.114228 Eh
Thermal correction to Gibbs Free Energy 0.063353 Eh
Sum of electronic and zero-point Energies -1170.825989 Eh
Sum of electronic and thermal Energies -1170.814442 Eh
Sum of electronic and thermal Enthalpies -1170.813498 Eh
Sum of electronic and thermal Free Energies -1170.864373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 -5.5272 -0.0064 5.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3527 -82.0039 -88.1477 9.3975 -0.0023 0.0218

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