GENERAL INFO

Title: 000246189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNOS
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: -1144.81186089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9522 -1.2518 3.3941 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8005 -59.8299 -74.1612 -1.7036 1.5242 1.0501

JOB |

Energies

Energy Value Units
SCF Done: -1144.81184348 Eh
Zero-point correction 0.121491 Eh
Thermal correction to Energy 0.131570 Eh
Thermal correction to Enthalpy 0.132514 Eh
Thermal correction to Gibbs Free Energy 0.083515 Eh
Sum of electronic and zero-point Energies -1144.690353 Eh
Sum of electronic and thermal Energies -1144.680274 Eh
Sum of electronic and thermal Enthalpies -1144.679330 Eh
Sum of electronic and thermal Free Energies -1144.728328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6001 2.6633 0.6737 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2835 -70.4101 -60.1139 1.1417 0.8815 1.8926

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