GENERAL INFO

Title: 000280023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO3S
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: -1875.42175971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3723 1.9641 -1.2854 2.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2087 -164.3660 -160.9513 -18.3378 2.4170 -12.6075

JOB |

Energies

Energy Value Units
SCF Done: -1875.42170731 Eh
Zero-point correction 0.392991 Eh
Thermal correction to Energy 0.419284 Eh
Thermal correction to Enthalpy 0.420229 Eh
Thermal correction to Gibbs Free Energy 0.334015 Eh
Sum of electronic and zero-point Energies -1875.028716 Eh
Sum of electronic and thermal Energies -1875.002423 Eh
Sum of electronic and thermal Enthalpies -1875.001479 Eh
Sum of electronic and thermal Free Energies -1875.087693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4904 -2.1657 -0.8477 2.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0845 -159.7637 -165.6904 -19.9192 0.8773 11.2885

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