GENERAL INFO

Title: 000238981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO2S2
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: -1925.97754086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9015 -0.4214 0.9691 3.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4035 -128.0125 -139.6833 -4.0829 -2.3498 6.0952

JOB |

Energies

Energy Value Units
SCF Done: -1925.97753288 Eh
Zero-point correction 0.237128 Eh
Thermal correction to Energy 0.256062 Eh
Thermal correction to Enthalpy 0.257006 Eh
Thermal correction to Gibbs Free Energy 0.187561 Eh
Sum of electronic and zero-point Energies -1925.740405 Eh
Sum of electronic and thermal Energies -1925.721471 Eh
Sum of electronic and thermal Enthalpies -1925.720526 Eh
Sum of electronic and thermal Free Energies -1925.789972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0377 0.5316 -0.1622 3.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1001 -140.0438 -126.4478 5.7281 2.8297 4.2861

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