GENERAL INFO

Title: 000230260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl4O2S2
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: -3172.63884003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0003 0.3485 0.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9329 -149.5508 -154.4154 14.7086 0.0968 0.0334

JOB |

Energies

Energy Value Units
SCF Done: -3172.63884333 Eh
Zero-point correction 0.180973 Eh
Thermal correction to Energy 0.201929 Eh
Thermal correction to Enthalpy 0.202873 Eh
Thermal correction to Gibbs Free Energy 0.128085 Eh
Sum of electronic and zero-point Energies -3172.457870 Eh
Sum of electronic and thermal Energies -3172.436914 Eh
Sum of electronic and thermal Enthalpies -3172.435970 Eh
Sum of electronic and thermal Free Energies -3172.510758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0019 0.3482 0.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9943 -148.4881 -154.3148 14.2896 0.0032 0.0051

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