GENERAL INFO

Title: 000041950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 3 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: -1928.17674438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 4.0690 2.5940 4.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7031 -169.6571 -167.2264 -29.6720 -9.9089 2.5031

JOB |

Energies

Energy Value Units
SCF Done: -1928.17669738 Eh
Zero-point correction 0.363332 Eh
Thermal correction to Energy 0.388932 Eh
Thermal correction to Enthalpy 0.389876 Eh
Thermal correction to Gibbs Free Energy 0.303720 Eh
Sum of electronic and zero-point Energies -1927.813366 Eh
Sum of electronic and thermal Energies -1927.787766 Eh
Sum of electronic and thermal Enthalpies -1927.786822 Eh
Sum of electronic and thermal Free Energies -1927.872978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7584 -1.1702 4.6548 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3067 -168.4874 -169.7321 1.1077 -33.7667 -3.3628

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