GENERAL INFO

Title: 000241699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClO3S
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: -1240.82435496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2288 2.1463 4.8217 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9604 -72.9747 -66.3203 -8.3399 7.2761 -3.5786

JOB |

Energies

Energy Value Units
SCF Done: -1240.82436395 Eh
Zero-point correction 0.132316 Eh
Thermal correction to Energy 0.144263 Eh
Thermal correction to Enthalpy 0.145207 Eh
Thermal correction to Gibbs Free Energy 0.091488 Eh
Sum of electronic and zero-point Energies -1240.692048 Eh
Sum of electronic and thermal Energies -1240.680101 Eh
Sum of electronic and thermal Enthalpies -1240.679157 Eh
Sum of electronic and thermal Free Energies -1240.732876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3802 -3.6512 3.7989 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4520 -73.3260 -65.8984 -4.4932 -10.8429 -0.5756

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