GENERAL INFO

Title: 000108528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 S 1
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: -1261.10550358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0447 -2.0709 2.1200 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1469 -83.4459 -88.3385 8.0990 6.7222 -0.7151

JOB |

Energies

Energy Value Units
SCF Done: -1261.10546915 Eh
Zero-point correction 0.169436 Eh
Thermal correction to Energy 0.180703 Eh
Thermal correction to Enthalpy 0.181648 Eh
Thermal correction to Gibbs Free Energy 0.130577 Eh
Sum of electronic and zero-point Energies -1260.936033 Eh
Sum of electronic and thermal Energies -1260.924766 Eh
Sum of electronic and thermal Enthalpies -1260.923822 Eh
Sum of electronic and thermal Free Energies -1260.974892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0933 1.1357 2.6995 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1192 -80.4213 -86.5970 10.1455 -5.4591 0.9153

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