GENERAL INFO

Title: 000020036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 3 S 2
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: -2371.54315575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5619 0.9288 1.3145 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2346 -97.8564 -98.5881 -0.1939 -3.8970 0.2275

JOB |

Energies

Energy Value Units
SCF Done: -2371.54313137 Eh
Zero-point correction 0.131833 Eh
Thermal correction to Energy 0.145899 Eh
Thermal correction to Enthalpy 0.146843 Eh
Thermal correction to Gibbs Free Energy 0.087122 Eh
Sum of electronic and zero-point Energies -2371.411298 Eh
Sum of electronic and thermal Energies -2371.397233 Eh
Sum of electronic and thermal Enthalpies -2371.396289 Eh
Sum of electronic and thermal Free Energies -2371.456009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5083 1.2398 -1.2386 4.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0776 -97.6692 -98.4507 1.6335 -4.5097 -0.2653

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