GENERAL INFO

Title: 000297485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClF3N2S
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: -1691.20459595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9913 0.8200 0.4756 4.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5883 -119.2708 -121.8611 -19.4965 -1.7130 -0.3805

JOB |

Energies

Energy Value Units
SCF Done: -1691.20450692 Eh
Zero-point correction 0.194922 Eh
Thermal correction to Energy 0.211036 Eh
Thermal correction to Enthalpy 0.211981 Eh
Thermal correction to Gibbs Free Energy 0.149674 Eh
Sum of electronic and zero-point Energies -1691.009585 Eh
Sum of electronic and thermal Energies -1690.993471 Eh
Sum of electronic and thermal Enthalpies -1690.992526 Eh
Sum of electronic and thermal Free Energies -1691.054833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0535 0.6105 0.1458 4.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0637 -116.9127 -121.7297 -21.4933 1.5431 -0.0891

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