GENERAL INFO

Title: 000019828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2 O 1 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: -1700.73403911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 -1.4575 0.1350 1.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0470 -151.3407 -148.5948 -5.2686 -5.3389 2.3417

JOB |

Energies

Energy Value Units
SCF Done: -1700.73401126 Eh
Zero-point correction 0.323639 Eh
Thermal correction to Energy 0.345105 Eh
Thermal correction to Enthalpy 0.346050 Eh
Thermal correction to Gibbs Free Energy 0.271458 Eh
Sum of electronic and zero-point Energies -1700.410372 Eh
Sum of electronic and thermal Energies -1700.388906 Eh
Sum of electronic and thermal Enthalpies -1700.387962 Eh
Sum of electronic and thermal Free Energies -1700.462553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 -1.8276 -0.1638 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2734 -147.5596 -148.4304 -10.0205 -6.1912 0.8809

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