GENERAL INFO

Title: 000251357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNOS
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: -1719.23023866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6773 4.9442 -2.5818 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4582 -159.3171 -146.2049 -3.1104 2.0710 13.9461

JOB |

Energies

Energy Value Units
SCF Done: -1719.23027708 Eh
Zero-point correction 0.275028 Eh
Thermal correction to Energy 0.293951 Eh
Thermal correction to Enthalpy 0.294895 Eh
Thermal correction to Gibbs Free Energy 0.226735 Eh
Sum of electronic and zero-point Energies -1718.955249 Eh
Sum of electronic and thermal Energies -1718.936326 Eh
Sum of electronic and thermal Enthalpies -1718.935382 Eh
Sum of electronic and thermal Free Energies -1719.003542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8495 -5.5843 1.4227 5.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3872 -161.9136 -140.2778 -3.2870 0.4281 8.3973

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