GENERAL INFO

Title: 000187623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111416
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: -1795.54589124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2856 4.6682 -1.1205 5.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1576 -148.1379 -150.8685 2.8494 7.8933 8.9753

JOB |

Energies

Energy Value Units
SCF Done: -1795.54585454 Eh
Zero-point correction 0.311446 Eh
Thermal correction to Energy 0.334137 Eh
Thermal correction to Enthalpy 0.335081 Eh
Thermal correction to Gibbs Free Energy 0.258072 Eh
Sum of electronic and zero-point Energies -1795.234408 Eh
Sum of electronic and thermal Energies -1795.211718 Eh
Sum of electronic and thermal Enthalpies -1795.210773 Eh
Sum of electronic and thermal Free Energies -1795.287783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2265 1.8394 -4.4650 5.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9748 -143.3899 -159.4053 9.0183 -0.4206 -3.8580

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