GENERAL INFO

Title: 000279296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12ClNS
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: -1642.87151703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2483 1.7635 0.8931 2.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3908 -138.2548 -143.5190 0.8064 -2.2280 5.3276

JOB |

Energies

Energy Value Units
SCF Done: -1642.87150565 Eh
Zero-point correction 0.249054 Eh
Thermal correction to Energy 0.266630 Eh
Thermal correction to Enthalpy 0.267574 Eh
Thermal correction to Gibbs Free Energy 0.201536 Eh
Sum of electronic and zero-point Energies -1642.622451 Eh
Sum of electronic and thermal Energies -1642.604876 Eh
Sum of electronic and thermal Enthalpies -1642.603932 Eh
Sum of electronic and thermal Free Energies -1642.669970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1264 -2.0484 -0.0583 2.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3822 -134.6081 -146.6754 2.2990 2.1621 1.5243

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