GENERAL INFO

Title: 000056078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 1 O 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: -1144.78253521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1227 -0.3144 2.8870 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8942 -65.1633 -67.0045 1.2438 -1.4331 0.7415

JOB |

Energies

Energy Value Units
SCF Done: -1144.78254386 Eh
Zero-point correction 0.120350 Eh
Thermal correction to Energy 0.130815 Eh
Thermal correction to Enthalpy 0.131759 Eh
Thermal correction to Gibbs Free Energy 0.081860 Eh
Sum of electronic and zero-point Energies -1144.662194 Eh
Sum of electronic and thermal Energies -1144.651729 Eh
Sum of electronic and thermal Enthalpies -1144.650785 Eh
Sum of electronic and thermal Free Energies -1144.700684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6581 2.6096 0.3637 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3471 -66.0658 -65.0594 0.3462 0.6074 0.2362

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