GENERAL INFO

Title: 000182835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 3 N 2 O 1 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: -1270.05593678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1015 4.4930 -0.6592 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2630 -112.5810 -105.4935 -4.0131 0.1880 -2.7498

JOB |

Energies

Energy Value Units
SCF Done: -1270.05598813 Eh
Zero-point correction 0.217906 Eh
Thermal correction to Energy 0.235871 Eh
Thermal correction to Enthalpy 0.236815 Eh
Thermal correction to Gibbs Free Energy 0.170144 Eh
Sum of electronic and zero-point Energies -1269.838082 Eh
Sum of electronic and thermal Energies -1269.820118 Eh
Sum of electronic and thermal Enthalpies -1269.819173 Eh
Sum of electronic and thermal Free Energies -1269.885844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8892 4.7845 -0.5247 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7642 -111.8528 -105.1914 -5.3520 0.2694 -1.2136

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