GENERAL INFO

Title: 000038161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 2 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: -1817.11559975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6998 2.0484 0.1477 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8008 -148.8632 -160.8735 11.2284 6.7516 -4.7916

JOB |

Energies

Energy Value Units
SCF Done: -1817.11551609 Eh
Zero-point correction 0.373122 Eh
Thermal correction to Energy 0.395718 Eh
Thermal correction to Enthalpy 0.396662 Eh
Thermal correction to Gibbs Free Energy 0.317459 Eh
Sum of electronic and zero-point Energies -1816.742394 Eh
Sum of electronic and thermal Energies -1816.719798 Eh
Sum of electronic and thermal Enthalpies -1816.718854 Eh
Sum of electronic and thermal Free Energies -1816.798058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 -2.5198 0.2475 2.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8463 -147.6630 -161.3284 -8.0795 -8.1281 1.3437

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