GENERAL INFO

Title: 000019825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15351
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: -1700.73953205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6440 -1.5941 0.6616 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0675 -148.4444 -149.0414 13.8958 -3.3054 -4.2268

JOB |

Energies

Energy Value Units
SCF Done: -1700.73968813 Eh
Zero-point correction 0.323859 Eh
Thermal correction to Energy 0.344302 Eh
Thermal correction to Enthalpy 0.345246 Eh
Thermal correction to Gibbs Free Energy 0.274507 Eh
Sum of electronic and zero-point Energies -1700.415829 Eh
Sum of electronic and thermal Energies -1700.395387 Eh
Sum of electronic and thermal Enthalpies -1700.394442 Eh
Sum of electronic and thermal Free Energies -1700.465181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3221 -2.0116 -0.7270 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9058 -142.9036 -148.8072 -14.8287 -2.7430 5.0324

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