GENERAL INFO

Title: 000038942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 N 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: -1083.26415288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9761 1.2525 0.0001 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5668 -53.1599 -57.8210 -6.3432 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1083.26415694 Eh
Zero-point correction 0.060563 Eh
Thermal correction to Energy 0.067597 Eh
Thermal correction to Enthalpy 0.068541 Eh
Thermal correction to Gibbs Free Energy 0.028851 Eh
Sum of electronic and zero-point Energies -1083.203594 Eh
Sum of electronic and thermal Energies -1083.196560 Eh
Sum of electronic and thermal Enthalpies -1083.195616 Eh
Sum of electronic and thermal Free Energies -1083.235306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0022 -1.1887 0.0001 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0730 -54.0225 -57.8211 -5.8424 0.0006 -0.0001

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