GENERAL INFO

Title: 000228232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClS2
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: -1413.53291962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0827 1.6533 1.0504 2.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5384 -65.9536 -71.4054 -0.4687 -0.0643 -4.0201

JOB |

Energies

Energy Value Units
SCF Done: -1413.53288438 Eh
Zero-point correction 0.121683 Eh
Thermal correction to Energy 0.131796 Eh
Thermal correction to Enthalpy 0.132740 Eh
Thermal correction to Gibbs Free Energy 0.083738 Eh
Sum of electronic and zero-point Energies -1413.411202 Eh
Sum of electronic and thermal Energies -1413.401089 Eh
Sum of electronic and thermal Enthalpies -1413.400145 Eh
Sum of electronic and thermal Free Energies -1413.449147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4563 1.5458 0.7066 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3921 -72.4057 -64.0563 0.9952 2.9183 0.3732

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