GENERAL INFO

Title: 000005681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 2 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: -1738.87848335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 2.7152 5.6178 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2461 -140.6934 -159.0366 0.8151 12.0887 -13.1544

JOB |

Energies

Energy Value Units
SCF Done: -1738.87843666 Eh
Zero-point correction 0.341664 Eh
Thermal correction to Energy 0.364614 Eh
Thermal correction to Enthalpy 0.365558 Eh
Thermal correction to Gibbs Free Energy 0.285248 Eh
Sum of electronic and zero-point Energies -1738.536773 Eh
Sum of electronic and thermal Energies -1738.513823 Eh
Sum of electronic and thermal Enthalpies -1738.512878 Eh
Sum of electronic and thermal Free Energies -1738.593189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7035 -4.0095 -4.7573 6.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9093 -148.1750 -151.3656 -4.6717 -12.4885 -15.7792

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