GENERAL INFO

Title: 000189429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 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: -1645.26646939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6540 -0.8045 0.2589 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3337 -125.0155 -146.4510 -12.7326 -1.2988 -0.4340

JOB |

Energies

Energy Value Units
SCF Done: -1645.26644701 Eh
Zero-point correction 0.291169 Eh
Thermal correction to Energy 0.311480 Eh
Thermal correction to Enthalpy 0.312424 Eh
Thermal correction to Gibbs Free Energy 0.239956 Eh
Sum of electronic and zero-point Energies -1644.975278 Eh
Sum of electronic and thermal Energies -1644.954967 Eh
Sum of electronic and thermal Enthalpies -1644.954023 Eh
Sum of electronic and thermal Free Energies -1645.026491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6616 0.8079 -0.0748 3.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7270 -125.6664 -146.2767 11.5035 0.7302 -0.2710

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