GENERAL INFO

Title: 000232913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClS
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: -1092.86307772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9833 -1.2730 -0.0960 1.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2523 -66.5618 -64.5817 -5.5261 2.8208 3.0633

JOB |

Energies

Energy Value Units
SCF Done: -1092.86314077 Eh
Zero-point correction 0.157424 Eh
Thermal correction to Energy 0.166212 Eh
Thermal correction to Enthalpy 0.167157 Eh
Thermal correction to Gibbs Free Energy 0.122731 Eh
Sum of electronic and zero-point Energies -1092.705717 Eh
Sum of electronic and thermal Energies -1092.696928 Eh
Sum of electronic and thermal Enthalpies -1092.695984 Eh
Sum of electronic and thermal Free Energies -1092.740409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2355 -0.9537 0.3981 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6508 -70.5645 -62.7906 4.8304 0.8727 -0.8475

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