GENERAL INFO

Title: 000277281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3N2O3S2
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: -1895.54879108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4128 -0.2493 4.2204 12.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4165 -154.5208 -142.0784 -1.6932 -12.8718 6.7448

JOB |

Energies

Energy Value Units
SCF Done: -1895.54872535 Eh
Zero-point correction 0.263488 Eh
Thermal correction to Energy 0.287273 Eh
Thermal correction to Enthalpy 0.288217 Eh
Thermal correction to Gibbs Free Energy 0.206071 Eh
Sum of electronic and zero-point Energies -1895.285237 Eh
Sum of electronic and thermal Energies -1895.261452 Eh
Sum of electronic and thermal Enthalpies -1895.260508 Eh
Sum of electronic and thermal Free Energies -1895.342655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4971 1.4995 3.7010 12.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2508 -157.7695 -138.6895 3.4809 14.4748 -0.5734

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