GENERAL INFO

Title: 000280300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2S2
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: -2001.80861096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7525 0.6572 -3.8916 4.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4894 -134.4617 -149.8160 -13.0586 -5.3397 6.7129

JOB |

Energies

Energy Value Units
SCF Done: -2001.80855441 Eh
Zero-point correction 0.243632 Eh
Thermal correction to Energy 0.264419 Eh
Thermal correction to Enthalpy 0.265363 Eh
Thermal correction to Gibbs Free Energy 0.189594 Eh
Sum of electronic and zero-point Energies -2001.564922 Eh
Sum of electronic and thermal Energies -2001.544135 Eh
Sum of electronic and thermal Enthalpies -2001.543191 Eh
Sum of electronic and thermal Free Energies -2001.618961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 -1.8536 -3.6850 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6776 -131.3577 -150.1319 -15.6397 -1.8055 -2.8900

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