GENERAL INFO

Title: 000042481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31904
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: -1781.38430888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6718 -1.8866 0.1658 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0663 -164.6959 -157.2293 -0.0981 -3.2848 -4.2845

JOB |

Energies

Energy Value Units
SCF Done: -1781.38434493 Eh
Zero-point correction 0.410842 Eh
Thermal correction to Energy 0.434746 Eh
Thermal correction to Enthalpy 0.435690 Eh
Thermal correction to Gibbs Free Energy 0.355269 Eh
Sum of electronic and zero-point Energies -1780.973503 Eh
Sum of electronic and thermal Energies -1780.949599 Eh
Sum of electronic and thermal Enthalpies -1780.948655 Eh
Sum of electronic and thermal Free Energies -1781.029076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3049 0.9717 0.3509 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8249 -164.5219 -156.4528 -0.2059 4.5859 1.7174

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