GENERAL INFO

Title: 000187716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1837.10768108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8309 3.0732 2.1163 4.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2622 -134.1824 -149.6052 11.7476 15.3520 -8.3997

JOB |

Energies

Energy Value Units
SCF Done: -1837.10763017 Eh
Zero-point correction 0.354846 Eh
Thermal correction to Energy 0.378124 Eh
Thermal correction to Enthalpy 0.379068 Eh
Thermal correction to Gibbs Free Energy 0.298869 Eh
Sum of electronic and zero-point Energies -1836.752784 Eh
Sum of electronic and thermal Energies -1836.729506 Eh
Sum of electronic and thermal Enthalpies -1836.728562 Eh
Sum of electronic and thermal Free Energies -1836.808761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0924 -1.9403 -3.0550 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9829 -131.7339 -151.7157 -6.2542 -17.1303 -3.6755

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