GENERAL INFO

Title: 000116112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1766.58681465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 -0.9445 -1.7877 2.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3145 -153.8944 -162.5109 -8.9822 5.4183 -2.7354

JOB |

Energies

Energy Value Units
SCF Done: -1766.58668580 Eh
Zero-point correction 0.445157 Eh
Thermal correction to Energy 0.470355 Eh
Thermal correction to Enthalpy 0.471299 Eh
Thermal correction to Gibbs Free Energy 0.382870 Eh
Sum of electronic and zero-point Energies -1766.141529 Eh
Sum of electronic and thermal Energies -1766.116331 Eh
Sum of electronic and thermal Enthalpies -1766.115387 Eh
Sum of electronic and thermal Free Energies -1766.203816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 -0.9343 -1.7785 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3492 -153.5841 -161.8679 -8.6558 4.2492 -2.9962

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