GENERAL INFO

Title: 000214273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClOS
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: -1090.62570409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9565 -3.8915 -1.1395 4.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9434 -61.6731 -56.7847 5.6880 -3.3351 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -1090.62571626 Eh
Zero-point correction 0.124448 Eh
Thermal correction to Energy 0.134499 Eh
Thermal correction to Enthalpy 0.135443 Eh
Thermal correction to Gibbs Free Energy 0.086392 Eh
Sum of electronic and zero-point Energies -1090.501269 Eh
Sum of electronic and thermal Energies -1090.491218 Eh
Sum of electronic and thermal Enthalpies -1090.490273 Eh
Sum of electronic and thermal Free Energies -1090.539324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1471 -3.4419 1.9529 4.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9753 -61.2542 -57.1487 -7.2658 -0.6090 2.2542

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