GENERAL INFO

Title: 000089092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -1181.70942640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6526 -4.0705 -1.1242 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9585 -62.2544 -71.8427 5.4699 8.7672 0.4754

JOB |

Energies

Energy Value Units
SCF Done: -1181.70943732 Eh
Zero-point correction 0.116491 Eh
Thermal correction to Energy 0.127182 Eh
Thermal correction to Enthalpy 0.128126 Eh
Thermal correction to Gibbs Free Energy 0.078473 Eh
Sum of electronic and zero-point Energies -1181.592946 Eh
Sum of electronic and thermal Energies -1181.582256 Eh
Sum of electronic and thermal Enthalpies -1181.581311 Eh
Sum of electronic and thermal Free Energies -1181.630964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 1.5188 3.9243 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8522 -65.9775 -63.3732 5.4678 -10.9711 -0.6603

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