GENERAL INFO

Title: 000285431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19Cl3S2
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: -3024.45109738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.5029 -1.8975 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6232 -213.3132 -183.1976 0.0144 -0.0020 9.4850

JOB |

Energies

Energy Value Units
SCF Done: -3024.45109654 Eh
Zero-point correction 0.341214 Eh
Thermal correction to Energy 0.368341 Eh
Thermal correction to Enthalpy 0.369285 Eh
Thermal correction to Gibbs Free Energy 0.273782 Eh
Sum of electronic and zero-point Energies -3024.109882 Eh
Sum of electronic and thermal Energies -3024.082755 Eh
Sum of electronic and thermal Enthalpies -3024.081811 Eh
Sum of electronic and thermal Free Energies -3024.177314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -1.5059 -1.8950 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6232 -211.6732 -183.1808 0.0259 -0.0061 10.5655

Report data Creative Commons License
This HTML file Creative Commons License