GENERAL INFO

Title: 000123472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 F 3 N 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: -910.054813279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2521 -0.5709 0.9658 5.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8757 -64.2756 -62.2627 1.6516 2.5724 2.1043

JOB |

Energies

Energy Value Units
SCF Done: -910.054810486 Eh
Zero-point correction 0.143875 Eh
Thermal correction to Energy 0.156066 Eh
Thermal correction to Enthalpy 0.157010 Eh
Thermal correction to Gibbs Free Energy 0.105575 Eh
Sum of electronic and zero-point Energies -909.910936 Eh
Sum of electronic and thermal Energies -909.898745 Eh
Sum of electronic and thermal Enthalpies -909.897801 Eh
Sum of electronic and thermal Free Energies -909.949236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0059 4.3956 -0.6959 5.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3465 -60.4308 -61.9411 -1.6695 -0.2782 3.5596

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