GENERAL INFO

Title: 000066607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1108.89779428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3466 1.2444 0.1709 5.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6527 -62.7826 -63.9175 1.8247 0.3453 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -1108.89774861 Eh
Zero-point correction 0.145064 Eh
Thermal correction to Energy 0.155212 Eh
Thermal correction to Enthalpy 0.156157 Eh
Thermal correction to Gibbs Free Energy 0.108679 Eh
Sum of electronic and zero-point Energies -1108.752684 Eh
Sum of electronic and thermal Energies -1108.742536 Eh
Sum of electronic and thermal Enthalpies -1108.741592 Eh
Sum of electronic and thermal Free Energies -1108.789069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8945 3.8673 -0.2040 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2233 -64.5564 -63.9280 -1.6171 0.2140 0.3063

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