GENERAL INFO

Title: 000106182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 13 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: -2630.23516186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5977 -3.1737 -1.0088 4.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8150 -197.0628 -204.8480 5.4355 -6.2864 -5.3965

JOB |

Energies

Energy Value Units
SCF Done: -2630.23506063 Eh
Zero-point correction 0.312308 Eh
Thermal correction to Energy 0.350307 Eh
Thermal correction to Enthalpy 0.351251 Eh
Thermal correction to Gibbs Free Energy 0.237598 Eh
Sum of electronic and zero-point Energies -2629.922752 Eh
Sum of electronic and thermal Energies -2629.884754 Eh
Sum of electronic and thermal Enthalpies -2629.883810 Eh
Sum of electronic and thermal Free Energies -2629.997463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3050 -1.5646 -2.1145 4.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7923 -197.1988 -206.0741 9.3169 -2.7502 0.9761

Report data Creative Commons License
This HTML file Creative Commons License