GENERAL INFO

Title: 000073933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 3 N 1 O 3 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: -1247.20566991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7040 -2.3664 -0.8053 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1119 -83.2417 -97.4593 -3.6145 -9.1722 -3.3955

JOB |

Energies

Energy Value Units
SCF Done: -1247.20566409 Eh
Zero-point correction 0.128732 Eh
Thermal correction to Energy 0.143682 Eh
Thermal correction to Enthalpy 0.144626 Eh
Thermal correction to Gibbs Free Energy 0.085243 Eh
Sum of electronic and zero-point Energies -1247.076932 Eh
Sum of electronic and thermal Energies -1247.061982 Eh
Sum of electronic and thermal Enthalpies -1247.061038 Eh
Sum of electronic and thermal Free Energies -1247.120421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6604 2.2443 1.1275 2.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0826 -82.3639 -98.6160 1.0756 9.6174 -1.0687

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