GENERAL INFO

Title: 000077526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48003
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: -1700.73972214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -1.1474 -0.2499 1.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0181 -137.7974 -139.8772 1.3961 -3.1120 4.0132

JOB |

Energies

Energy Value Units
SCF Done: -1700.73971554 Eh
Zero-point correction 0.323360 Eh
Thermal correction to Energy 0.344642 Eh
Thermal correction to Enthalpy 0.345587 Eh
Thermal correction to Gibbs Free Energy 0.271720 Eh
Sum of electronic and zero-point Energies -1700.416356 Eh
Sum of electronic and thermal Energies -1700.395073 Eh
Sum of electronic and thermal Enthalpies -1700.394129 Eh
Sum of electronic and thermal Free Energies -1700.467996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3910 1.1226 0.3412 1.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5950 -138.2946 -138.8662 -1.7670 3.3125 3.8395

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