GENERAL INFO

Title: 000114277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 3 N 2 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: -1535.59741958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5098 -3.7108 -5.6632 6.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4615 -128.5459 -140.7483 22.5695 -29.5412 -5.7309

JOB |

Energies

Energy Value Units
SCF Done: -1535.59742422 Eh
Zero-point correction 0.267329 Eh
Thermal correction to Energy 0.289123 Eh
Thermal correction to Enthalpy 0.290067 Eh
Thermal correction to Gibbs Free Energy 0.215436 Eh
Sum of electronic and zero-point Energies -1535.330096 Eh
Sum of electronic and thermal Energies -1535.308301 Eh
Sum of electronic and thermal Enthalpies -1535.307357 Eh
Sum of electronic and thermal Free Energies -1535.381988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1854 3.5761 5.9419 6.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4697 -117.0095 -138.7195 -1.3767 21.0711 -17.1807

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