GENERAL INFO

Title: 000240077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClNO2S3
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: -2131.17818838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0167 2.6599 2.3936 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3469 -113.6793 -116.9020 4.8831 -1.2415 -2.0382

JOB |

Energies

Energy Value Units
SCF Done: -2131.17812620 Eh
Zero-point correction 0.162629 Eh
Thermal correction to Energy 0.180249 Eh
Thermal correction to Enthalpy 0.181193 Eh
Thermal correction to Gibbs Free Energy 0.113235 Eh
Sum of electronic and zero-point Energies -2131.015498 Eh
Sum of electronic and thermal Energies -2130.997877 Eh
Sum of electronic and thermal Enthalpies -2130.996933 Eh
Sum of electronic and thermal Free Energies -2131.064891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8410 -0.2412 -3.6155 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8221 -113.4620 -111.2485 -4.8189 1.4461 -3.6942

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