GENERAL INFO

Title: 000229482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25Cl3OS3
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: -3196.69296964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 1.3086 -3.2833 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9215 -172.7307 -174.8799 4.5088 -10.1938 -4.4468

JOB |

Energies

Energy Value Units
SCF Done: -3196.69287328 Eh
Zero-point correction 0.364522 Eh
Thermal correction to Energy 0.392506 Eh
Thermal correction to Enthalpy 0.393450 Eh
Thermal correction to Gibbs Free Energy 0.298059 Eh
Sum of electronic and zero-point Energies -3196.328351 Eh
Sum of electronic and thermal Energies -3196.300367 Eh
Sum of electronic and thermal Enthalpies -3196.299423 Eh
Sum of electronic and thermal Free Energies -3196.394814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 -1.7042 -2.9551 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3821 -169.4519 -176.0730 1.3383 3.7262 5.2199

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