GENERAL INFO

Title: 000211649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO3S2
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: -2039.16367104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9445 -3.3413 1.7632 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5696 -149.1067 -136.0916 -5.8347 -6.7743 4.6399

JOB |

Energies

Energy Value Units
SCF Done: -2039.16360782 Eh
Zero-point correction 0.248009 Eh
Thermal correction to Energy 0.268696 Eh
Thermal correction to Enthalpy 0.269640 Eh
Thermal correction to Gibbs Free Energy 0.195826 Eh
Sum of electronic and zero-point Energies -2038.915599 Eh
Sum of electronic and thermal Energies -2038.894912 Eh
Sum of electronic and thermal Enthalpies -2038.893968 Eh
Sum of electronic and thermal Free Energies -2038.967782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0074 -3.0539 2.1070 5.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6100 -143.2824 -137.5432 -8.5890 -4.2287 8.3732

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