GENERAL INFO

Title: 000138661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 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: -1029.18860849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7868 3.8509 -0.5054 4.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0617 -48.3008 -48.5305 3.0883 1.6038 -0.2444

JOB |

Energies

Energy Value Units
SCF Done: -1029.18861140 Eh
Zero-point correction 0.066642 Eh
Thermal correction to Energy 0.073856 Eh
Thermal correction to Enthalpy 0.074800 Eh
Thermal correction to Gibbs Free Energy 0.031283 Eh
Sum of electronic and zero-point Energies -1029.121969 Eh
Sum of electronic and thermal Energies -1029.114755 Eh
Sum of electronic and thermal Enthalpies -1029.113811 Eh
Sum of electronic and thermal Free Energies -1029.157329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0963 3.6235 0.3685 4.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3449 -46.6429 -48.2625 4.7830 1.1902 0.1242

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