GENERAL INFO

Title: 000252852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Cl6S
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: -3386.12319586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8149 0.0000 -1.1110 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1887 -121.8841 -121.9392 0.0000 3.6974 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3386.12317366 Eh
Zero-point correction 0.042264 Eh
Thermal correction to Energy 0.056134 Eh
Thermal correction to Enthalpy 0.057078 Eh
Thermal correction to Gibbs Free Energy -0.001887 Eh
Sum of electronic and zero-point Energies -3386.080909 Eh
Sum of electronic and thermal Energies -3386.067040 Eh
Sum of electronic and thermal Enthalpies -3386.066096 Eh
Sum of electronic and thermal Free Energies -3386.125061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8415 0.0000 -1.0662 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9552 -121.8843 -121.6444 0.0001 3.3443 0.0003

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