GENERAL INFO

Title: 000262769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClS
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: -1707.71779522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1720 -0.5784 0.5977 0.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6150 -144.1334 -148.8578 0.9859 -9.0257 0.5998

JOB |

Energies

Energy Value Units
SCF Done: -1707.71775109 Eh
Zero-point correction 0.360712 Eh
Thermal correction to Energy 0.382968 Eh
Thermal correction to Enthalpy 0.383912 Eh
Thermal correction to Gibbs Free Energy 0.306860 Eh
Sum of electronic and zero-point Energies -1707.357040 Eh
Sum of electronic and thermal Energies -1707.334783 Eh
Sum of electronic and thermal Enthalpies -1707.333839 Eh
Sum of electronic and thermal Free Energies -1707.410891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 -0.7325 -0.4218 0.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8732 -145.9880 -146.6318 -4.5511 -7.3594 -2.7556

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