GENERAL INFO

Title: 000248238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4ClNOS
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: -1066.19085063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8528 -0.7306 -1.4527 1.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5673 -48.1341 -54.2391 0.2905 -0.0389 -2.8376

JOB |

Energies

Energy Value Units
SCF Done: -1066.19080993 Eh
Zero-point correction 0.063140 Eh
Thermal correction to Energy 0.069549 Eh
Thermal correction to Enthalpy 0.070493 Eh
Thermal correction to Gibbs Free Energy 0.031306 Eh
Sum of electronic and zero-point Energies -1066.127669 Eh
Sum of electronic and thermal Energies -1066.121261 Eh
Sum of electronic and thermal Enthalpies -1066.120317 Eh
Sum of electronic and thermal Free Energies -1066.159504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7702 1.6666 -0.0009 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9242 -55.1891 -47.0874 -0.8072 0.0130 0.0050

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