GENERAL INFO

Title: 000292582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13ClFNO2S2
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: -2367.45226452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3474 1.2597 -0.5982 7.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8500 -168.4946 -184.4513 23.6964 -5.2412 -0.3984

JOB |

Energies

Energy Value Units
SCF Done: -2367.45219089 Eh
Zero-point correction 0.280914 Eh
Thermal correction to Energy 0.304980 Eh
Thermal correction to Enthalpy 0.305924 Eh
Thermal correction to Gibbs Free Energy 0.222202 Eh
Sum of electronic and zero-point Energies -2367.171277 Eh
Sum of electronic and thermal Energies -2367.147211 Eh
Sum of electronic and thermal Enthalpies -2367.146267 Eh
Sum of electronic and thermal Free Energies -2367.229989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4220 0.7283 -0.5620 7.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5762 -165.0201 -184.3817 17.0724 -3.3488 0.2414

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