GENERAL INFO

Title: 000070231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1029.15814454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0960 2.2801 0.1122 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4197 -47.3503 -48.9014 -6.3745 -1.7095 -0.2333

JOB |

Energies

Energy Value Units
SCF Done: -1029.15814531 Eh
Zero-point correction 0.065137 Eh
Thermal correction to Energy 0.072411 Eh
Thermal correction to Enthalpy 0.073355 Eh
Thermal correction to Gibbs Free Energy 0.031609 Eh
Sum of electronic and zero-point Energies -1029.093009 Eh
Sum of electronic and thermal Energies -1029.085734 Eh
Sum of electronic and thermal Enthalpies -1029.084790 Eh
Sum of electronic and thermal Free Energies -1029.126536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 2.4512 0.2358 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2586 -45.9565 -48.7836 -4.5443 -0.3661 0.0737

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