GENERAL INFO

Title: 000286168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl3NO2S
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: -2256.34776370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9388 -0.0484 -0.3100 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2754 -121.3253 -111.2906 9.0480 3.3712 0.1846

JOB |

Energies

Energy Value Units
SCF Done: -2256.34772548 Eh
Zero-point correction 0.187325 Eh
Thermal correction to Energy 0.204112 Eh
Thermal correction to Enthalpy 0.205056 Eh
Thermal correction to Gibbs Free Energy 0.139593 Eh
Sum of electronic and zero-point Energies -2256.160401 Eh
Sum of electronic and thermal Energies -2256.143614 Eh
Sum of electronic and thermal Enthalpies -2256.142669 Eh
Sum of electronic and thermal Free Energies -2256.208132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9371 0.0808 0.3224 3.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0660 -120.4870 -111.9256 -8.8055 5.5771 2.4645

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