GENERAL INFO

Title: 000248240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6ClNOS
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: -1105.45139192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3743 1.9951 1.6929 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2173 -56.9351 -56.4534 0.0546 -1.1291 -3.3594

JOB |

Energies

Energy Value Units
SCF Done: -1105.45139134 Eh
Zero-point correction 0.090790 Eh
Thermal correction to Energy 0.099420 Eh
Thermal correction to Enthalpy 0.100364 Eh
Thermal correction to Gibbs Free Energy 0.055368 Eh
Sum of electronic and zero-point Energies -1105.360601 Eh
Sum of electronic and thermal Energies -1105.351971 Eh
Sum of electronic and thermal Enthalpies -1105.351027 Eh
Sum of electronic and thermal Free Energies -1105.396024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 2.6293 -0.2688 2.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9076 -60.4108 -53.4073 1.9454 -0.9774 0.7451

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