GENERAL INFO

Title: 000234396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO3S2
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: -1906.51823918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0049 1.9296 3.8260 5.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2753 -122.3232 -121.7487 15.0748 7.3191 0.8907

JOB |

Energies

Energy Value Units
SCF Done: -1906.51823476 Eh
Zero-point correction 0.198064 Eh
Thermal correction to Energy 0.215887 Eh
Thermal correction to Enthalpy 0.216831 Eh
Thermal correction to Gibbs Free Energy 0.147678 Eh
Sum of electronic and zero-point Energies -1906.320171 Eh
Sum of electronic and thermal Energies -1906.302348 Eh
Sum of electronic and thermal Enthalpies -1906.301404 Eh
Sum of electronic and thermal Free Energies -1906.370556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9474 -2.9340 -3.1776 5.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0000 -118.9991 -121.6879 -1.0386 15.3748 2.7992

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