GENERAL INFO

Title: 000245724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl5NS
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: -3291.25811716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 1.6222 1.7181 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0612 -157.2193 -169.0195 -4.3570 -1.0350 2.9893

JOB |

Energies

Energy Value Units
SCF Done: -3291.25810318 Eh
Zero-point correction 0.202822 Eh
Thermal correction to Energy 0.224467 Eh
Thermal correction to Enthalpy 0.225411 Eh
Thermal correction to Gibbs Free Energy 0.147352 Eh
Sum of electronic and zero-point Energies -3291.055281 Eh
Sum of electronic and thermal Energies -3291.033637 Eh
Sum of electronic and thermal Enthalpies -3291.032692 Eh
Sum of electronic and thermal Free Energies -3291.110751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9233 -1.6795 -1.6699 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4809 -157.0870 -169.1660 5.6619 2.4158 2.2821

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