GENERAL INFO

Title: 000293147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3S
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: -1564.93176567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2437 -3.6229 2.3965 10.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3434 -116.5427 -120.2357 -8.2163 -2.3468 -4.1107

JOB |

Energies

Energy Value Units
SCF Done: -1564.93169871 Eh
Zero-point correction 0.233842 Eh
Thermal correction to Energy 0.251584 Eh
Thermal correction to Enthalpy 0.252528 Eh
Thermal correction to Gibbs Free Energy 0.186226 Eh
Sum of electronic and zero-point Energies -1564.697856 Eh
Sum of electronic and thermal Energies -1564.680115 Eh
Sum of electronic and thermal Enthalpies -1564.679170 Eh
Sum of electronic and thermal Free Energies -1564.745472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3058 1.2426 4.0214 10.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1961 -122.3371 -113.8153 -6.1019 -7.5317 1.4577

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