GENERAL INFO

Title: 000189432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113905
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: -1645.26678847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 -2.5864 0.0831 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5211 -129.6925 -145.0964 1.4837 3.1079 -2.9612

JOB |

Energies

Energy Value Units
SCF Done: -1645.26673053 Eh
Zero-point correction 0.291090 Eh
Thermal correction to Energy 0.311452 Eh
Thermal correction to Enthalpy 0.312396 Eh
Thermal correction to Gibbs Free Energy 0.239788 Eh
Sum of electronic and zero-point Energies -1644.975640 Eh
Sum of electronic and thermal Energies -1644.955279 Eh
Sum of electronic and thermal Enthalpies -1644.954335 Eh
Sum of electronic and thermal Free Energies -1645.026943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1046 1.6989 0.3751 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1386 -130.1024 -145.8428 1.3022 -3.8315 -0.0337

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