GENERAL INFO

Title: 000031134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1 O 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: -1838.32949023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1536 -1.6565 -0.1905 4.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6377 -151.6342 -159.0503 4.2372 -1.7976 2.8026

JOB |

Energies

Energy Value Units
SCF Done: -1838.32946898 Eh
Zero-point correction 0.394531 Eh
Thermal correction to Energy 0.420229 Eh
Thermal correction to Enthalpy 0.421173 Eh
Thermal correction to Gibbs Free Energy 0.335238 Eh
Sum of electronic and zero-point Energies -1837.934938 Eh
Sum of electronic and thermal Energies -1837.909240 Eh
Sum of electronic and thermal Enthalpies -1837.908296 Eh
Sum of electronic and thermal Free Energies -1837.994231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1419 1.6640 0.3289 4.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7495 -151.5476 -159.0219 -3.7471 1.3598 2.5081

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