GENERAL INFO

Title: 000265541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClNO6S2
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: -2228.57632693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7718 -2.0572 0.5688 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2518 -150.9739 -157.0136 -7.3686 -17.2346 5.2837

JOB |

Energies

Energy Value Units
SCF Done: -2228.57638799 Eh
Zero-point correction 0.293815 Eh
Thermal correction to Energy 0.319446 Eh
Thermal correction to Enthalpy 0.320390 Eh
Thermal correction to Gibbs Free Energy 0.235852 Eh
Sum of electronic and zero-point Energies -2228.282573 Eh
Sum of electronic and thermal Energies -2228.256942 Eh
Sum of electronic and thermal Enthalpies -2228.255998 Eh
Sum of electronic and thermal Free Energies -2228.340536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4358 -1.1886 -0.5884 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7715 -173.4273 -156.9671 -13.4709 -0.8008 18.0274

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