GENERAL INFO

Title: 000251013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO2S
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: -1720.62433703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 -2.5174 2.4520 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7683 -142.8108 -147.6690 -14.9124 2.7292 -0.6287

JOB |

Energies

Energy Value Units
SCF Done: -1720.62428467 Eh
Zero-point correction 0.309200 Eh
Thermal correction to Energy 0.330985 Eh
Thermal correction to Enthalpy 0.331929 Eh
Thermal correction to Gibbs Free Energy 0.255097 Eh
Sum of electronic and zero-point Energies -1720.315085 Eh
Sum of electronic and thermal Energies -1720.293300 Eh
Sum of electronic and thermal Enthalpies -1720.292356 Eh
Sum of electronic and thermal Free Energies -1720.369187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 2.5566 2.4443 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7282 -142.0975 -147.5249 -15.4781 -3.3657 0.8410

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