GENERAL INFO

Title: 000114322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1781.40801364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5604 0.3989 0.6663 2.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2445 -157.5786 -157.6715 2.2098 6.8909 2.4500

JOB |

Energies

Energy Value Units
SCF Done: -1781.40788901 Eh
Zero-point correction 0.411594 Eh
Thermal correction to Energy 0.434463 Eh
Thermal correction to Enthalpy 0.435407 Eh
Thermal correction to Gibbs Free Energy 0.357156 Eh
Sum of electronic and zero-point Energies -1780.996295 Eh
Sum of electronic and thermal Energies -1780.973426 Eh
Sum of electronic and thermal Enthalpies -1780.972482 Eh
Sum of electronic and thermal Free Energies -1781.050733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5394 -0.4844 0.6954 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8086 -156.9783 -157.8077 3.0054 -6.3265 -2.4154

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