GENERAL INFO

Title: 000295193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2S
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: -1603.90858347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0406 -6.2171 1.4144 6.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5375 -147.7605 -116.8901 -2.7698 -3.5578 -0.0868

JOB |

Energies

Energy Value Units
SCF Done: -1603.90853054 Eh
Zero-point correction 0.245101 Eh
Thermal correction to Energy 0.264523 Eh
Thermal correction to Enthalpy 0.265467 Eh
Thermal correction to Gibbs Free Energy 0.193277 Eh
Sum of electronic and zero-point Energies -1603.663430 Eh
Sum of electronic and thermal Energies -1603.644008 Eh
Sum of electronic and thermal Enthalpies -1603.643064 Eh
Sum of electronic and thermal Free Energies -1603.715253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 -6.2660 1.5629 6.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2038 -145.1701 -116.5760 -9.0537 -2.1886 1.8317

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