GENERAL INFO

Title: 000103176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 1 N 1 O 2 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: -1221.03096640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0464 0.6389 -2.3649 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7609 -72.5506 -72.0625 -1.3441 6.4455 0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1221.03090648 Eh
Zero-point correction 0.144401 Eh
Thermal correction to Energy 0.156848 Eh
Thermal correction to Enthalpy 0.157793 Eh
Thermal correction to Gibbs Free Energy 0.103126 Eh
Sum of electronic and zero-point Energies -1220.886505 Eh
Sum of electronic and thermal Energies -1220.874058 Eh
Sum of electronic and thermal Enthalpies -1220.873114 Eh
Sum of electronic and thermal Free Energies -1220.927780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2725 -0.9517 1.7931 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7099 -71.6004 -71.5039 -3.1744 4.7226 -1.0263

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