GENERAL INFO

Title: 000155670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 4 S 1
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: -2629.20974050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0007 2.3201 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6313 -160.3215 -127.4880 -6.2445 -0.0066 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -2629.20980393 Eh
Zero-point correction 0.264243 Eh
Thermal correction to Energy 0.284087 Eh
Thermal correction to Enthalpy 0.285031 Eh
Thermal correction to Gibbs Free Energy 0.210025 Eh
Sum of electronic and zero-point Energies -2628.945560 Eh
Sum of electronic and thermal Energies -2628.925717 Eh
Sum of electronic and thermal Enthalpies -2628.924773 Eh
Sum of electronic and thermal Free Energies -2628.999779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 2.3198 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3789 -153.5724 -127.0832 -9.6223 0.0001 -0.0002

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