GENERAL INFO

Title: 000218743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClN2O4S2
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: -2094.46950416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0927 -2.4150 -0.0231 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5400 -141.2046 -139.4262 3.3114 4.4406 3.7346

JOB |

Energies

Energy Value Units
SCF Done: -2094.46955857 Eh
Zero-point correction 0.275482 Eh
Thermal correction to Energy 0.299523 Eh
Thermal correction to Enthalpy 0.300468 Eh
Thermal correction to Gibbs Free Energy 0.215294 Eh
Sum of electronic and zero-point Energies -2094.194077 Eh
Sum of electronic and thermal Energies -2094.170035 Eh
Sum of electronic and thermal Enthalpies -2094.169091 Eh
Sum of electronic and thermal Free Energies -2094.254264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0538 -2.3225 -0.8231 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5912 -143.2496 -137.1998 1.3413 4.4715 2.0754

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