GENERAL INFO

Title: 000091228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1645.47689347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7005 0.2683 -1.2211 3.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2859 -137.1141 -139.3509 3.6916 -8.8552 5.1371

JOB |

Energies

Energy Value Units
SCF Done: -1645.47701524 Eh
Zero-point correction 0.308263 Eh
Thermal correction to Energy 0.328239 Eh
Thermal correction to Enthalpy 0.329183 Eh
Thermal correction to Gibbs Free Energy 0.258648 Eh
Sum of electronic and zero-point Energies -1645.168753 Eh
Sum of electronic and thermal Energies -1645.148776 Eh
Sum of electronic and thermal Enthalpies -1645.147832 Eh
Sum of electronic and thermal Free Energies -1645.218367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7676 0.2321 1.0031 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7644 -136.1263 -137.3386 -6.1427 9.3301 3.3285

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