GENERAL INFO

Title: 000247174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClS2
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: -2109.25844362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4828 -5.7379 0.1235 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2211 -180.1375 -168.0299 9.7050 -1.0379 2.3123

JOB |

Energies

Energy Value Units
SCF Done: -2109.25844310 Eh
Zero-point correction 0.423118 Eh
Thermal correction to Energy 0.450955 Eh
Thermal correction to Enthalpy 0.451900 Eh
Thermal correction to Gibbs Free Energy 0.360336 Eh
Sum of electronic and zero-point Energies -2108.835325 Eh
Sum of electronic and thermal Energies -2108.807488 Eh
Sum of electronic and thermal Enthalpies -2108.806543 Eh
Sum of electronic and thermal Free Energies -2108.898107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5258 5.7142 -0.2678 6.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2768 -176.2961 -168.1542 -7.7214 1.2966 2.5132

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