GENERAL INFO

Title: 000280299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2S2
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: -2001.80972609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 -0.1900 3.8575 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7139 -137.9087 -141.9022 14.6537 8.0258 11.1895

JOB |

Energies

Energy Value Units
SCF Done: -2001.80977840 Eh
Zero-point correction 0.243905 Eh
Thermal correction to Energy 0.265470 Eh
Thermal correction to Enthalpy 0.266414 Eh
Thermal correction to Gibbs Free Energy 0.189808 Eh
Sum of electronic and zero-point Energies -2001.565874 Eh
Sum of electronic and thermal Energies -2001.544309 Eh
Sum of electronic and thermal Enthalpies -2001.543364 Eh
Sum of electronic and thermal Free Energies -2001.619970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9079 2.6209 -2.7312 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1739 -126.5191 -151.2961 -15.0605 -1.4953 -0.3250

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