GENERAL INFO

Title: 000236539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClOS2
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: -1644.50733542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9786 0.1187 -1.8866 3.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7852 -94.5505 -105.1155 3.3561 -4.9214 2.9379

JOB |

Energies

Energy Value Units
SCF Done: -1644.50728957 Eh
Zero-point correction 0.216704 Eh
Thermal correction to Energy 0.232004 Eh
Thermal correction to Enthalpy 0.232948 Eh
Thermal correction to Gibbs Free Energy 0.172133 Eh
Sum of electronic and zero-point Energies -1644.290585 Eh
Sum of electronic and thermal Energies -1644.275286 Eh
Sum of electronic and thermal Enthalpies -1644.274342 Eh
Sum of electronic and thermal Free Energies -1644.335156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1782 -1.4469 0.4974 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6699 -104.3095 -93.8813 -6.8192 -1.3874 1.0811

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