GENERAL INFO

Title: 000138635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 1 N 1 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: -950.636938007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 -1.5624 0.0000 2.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2293 -34.7264 -37.2884 -1.3693 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -950.636966027 Eh
Zero-point correction 0.009147 Eh
Thermal correction to Energy 0.013741 Eh
Thermal correction to Enthalpy 0.014685 Eh
Thermal correction to Gibbs Free Energy -0.019527 Eh
Sum of electronic and zero-point Energies -950.627819 Eh
Sum of electronic and thermal Energies -950.623225 Eh
Sum of electronic and thermal Enthalpies -950.622281 Eh
Sum of electronic and thermal Free Energies -950.656493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 1.7796 0.0000 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8077 -35.8962 -37.2884 -3.6201 0.0001 0.0000

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