GENERAL INFO

Title: 000073229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1122.53348132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7854 -0.6659 -1.2050 4.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7054 -57.6480 -63.3821 9.3546 7.0054 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -1122.53348790 Eh
Zero-point correction 0.088976 Eh
Thermal correction to Energy 0.097267 Eh
Thermal correction to Enthalpy 0.098211 Eh
Thermal correction to Gibbs Free Energy 0.054952 Eh
Sum of electronic and zero-point Energies -1122.444511 Eh
Sum of electronic and thermal Energies -1122.436221 Eh
Sum of electronic and thermal Enthalpies -1122.435277 Eh
Sum of electronic and thermal Free Energies -1122.478536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8983 -0.0885 1.0100 4.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2635 -54.3346 -62.5926 -10.0744 5.9928 -1.0372

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