GENERAL INFO

Title: 000247659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7ClO3S
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: -1201.63786567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0189 -0.9019 0.4502 1.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6336 -61.0854 -67.8019 3.6872 3.3463 2.9600

JOB |

Energies

Energy Value Units
SCF Done: -1201.63789841 Eh
Zero-point correction 0.103860 Eh
Thermal correction to Energy 0.113809 Eh
Thermal correction to Enthalpy 0.114753 Eh
Thermal correction to Gibbs Free Energy 0.067163 Eh
Sum of electronic and zero-point Energies -1201.534038 Eh
Sum of electronic and thermal Energies -1201.524090 Eh
Sum of electronic and thermal Enthalpies -1201.523146 Eh
Sum of electronic and thermal Free Energies -1201.570736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 0.9130 -0.4431 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6107 -56.8920 -67.4099 -3.0679 -2.2459 0.8574

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