GENERAL INFO

Title: 000218763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17F3N2O4S2
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: -2086.02005573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3637 3.7949 0.0308 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0183 -164.6941 -166.4277 5.3501 2.0094 -4.7302

JOB |

Energies

Energy Value Units
SCF Done: -2086.02004845 Eh
Zero-point correction 0.306293 Eh
Thermal correction to Energy 0.334238 Eh
Thermal correction to Enthalpy 0.335182 Eh
Thermal correction to Gibbs Free Energy 0.241059 Eh
Sum of electronic and zero-point Energies -2085.713755 Eh
Sum of electronic and thermal Energies -2085.685810 Eh
Sum of electronic and thermal Enthalpies -2085.684866 Eh
Sum of electronic and thermal Free Energies -2085.778989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3224 3.8165 0.1713 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8924 -163.8355 -166.6834 8.3284 2.1699 -4.3203

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