GENERAL INFO

Title: 000084098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 3 N 1 O 4 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: -1630.29404923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7453 1.6595 -5.5603 6.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1425 -146.6520 -153.7236 -9.0899 -7.3223 8.5054

JOB |

Energies

Energy Value Units
SCF Done: -1630.29403847 Eh
Zero-point correction 0.242760 Eh
Thermal correction to Energy 0.265132 Eh
Thermal correction to Enthalpy 0.266076 Eh
Thermal correction to Gibbs Free Energy 0.189596 Eh
Sum of electronic and zero-point Energies -1630.051279 Eh
Sum of electronic and thermal Energies -1630.028907 Eh
Sum of electronic and thermal Enthalpies -1630.027963 Eh
Sum of electronic and thermal Free Energies -1630.104443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7749 -1.4719 -5.5933 6.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4172 -145.2766 -154.0260 -7.9835 7.8219 -7.3246

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