GENERAL INFO

Title: 000029294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1744.56343962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9526 2.4086 0.5085 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9216 -158.6420 -162.9208 14.1711 -1.1213 -3.5531

JOB |

Energies

Energy Value Units
SCF Done: -1744.56338583 Eh
Zero-point correction 0.426366 Eh
Thermal correction to Energy 0.451204 Eh
Thermal correction to Enthalpy 0.452148 Eh
Thermal correction to Gibbs Free Energy 0.368566 Eh
Sum of electronic and zero-point Energies -1744.137020 Eh
Sum of electronic and thermal Energies -1744.112182 Eh
Sum of electronic and thermal Enthalpies -1744.111238 Eh
Sum of electronic and thermal Free Energies -1744.194820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 -3.2581 -0.0303 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2935 -167.1976 -162.2130 -8.8969 3.1834 -2.2515

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