GENERAL INFO

Title: 000009824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1795.60257310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2524 -3.9981 2.3394 9.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9857 -160.9552 -145.7036 -16.1698 2.0074 -0.6562

JOB |

Energies

Energy Value Units
SCF Done: -1795.60252019 Eh
Zero-point correction 0.311075 Eh
Thermal correction to Energy 0.333973 Eh
Thermal correction to Enthalpy 0.334918 Eh
Thermal correction to Gibbs Free Energy 0.253029 Eh
Sum of electronic and zero-point Energies -1795.291445 Eh
Sum of electronic and thermal Energies -1795.268547 Eh
Sum of electronic and thermal Enthalpies -1795.267603 Eh
Sum of electronic and thermal Free Energies -1795.349492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5906 4.8489 2.9044 9.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8184 -163.3452 -146.1502 -12.1493 -2.0305 -0.7671

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