GENERAL INFO

Title: 000058709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1067.21706078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7962 -2.7564 -0.7386 3.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4312 -56.7429 -52.0633 4.8281 -0.3737 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -1067.21710095 Eh
Zero-point correction 0.070419 Eh
Thermal correction to Energy 0.078649 Eh
Thermal correction to Enthalpy 0.079593 Eh
Thermal correction to Gibbs Free Energy 0.033928 Eh
Sum of electronic and zero-point Energies -1067.146682 Eh
Sum of electronic and thermal Energies -1067.138452 Eh
Sum of electronic and thermal Enthalpies -1067.137507 Eh
Sum of electronic and thermal Free Energies -1067.183173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1109 -2.5339 0.7016 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0645 -56.1649 -52.1306 -6.4681 1.1803 0.5292

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