GENERAL INFO

Title: 000107613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 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: -1686.86715813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1894 -0.7773 -0.0374 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5296 -146.3817 -152.6767 6.6067 9.4842 -1.8414

JOB |

Energies

Energy Value Units
SCF Done: -1686.86716285 Eh
Zero-point correction 0.363804 Eh
Thermal correction to Energy 0.386590 Eh
Thermal correction to Enthalpy 0.387534 Eh
Thermal correction to Gibbs Free Energy 0.309174 Eh
Sum of electronic and zero-point Energies -1686.503359 Eh
Sum of electronic and thermal Energies -1686.480573 Eh
Sum of electronic and thermal Enthalpies -1686.479629 Eh
Sum of electronic and thermal Free Energies -1686.557989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2072 0.6729 -0.2719 2.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0810 -147.2386 -150.5247 -8.9498 -7.2389 -2.9500

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