GENERAL INFO

Title: 000128985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 3 O 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: -1368.51179674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 0.6009 1.3319 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0686 -96.5376 -82.2751 5.2689 2.9806 3.2338

JOB |

Energies

Energy Value Units
SCF Done: -1368.51177420 Eh
Zero-point correction 0.160226 Eh
Thermal correction to Energy 0.174516 Eh
Thermal correction to Enthalpy 0.175460 Eh
Thermal correction to Gibbs Free Energy 0.114064 Eh
Sum of electronic and zero-point Energies -1368.351549 Eh
Sum of electronic and thermal Energies -1368.337258 Eh
Sum of electronic and thermal Enthalpies -1368.336314 Eh
Sum of electronic and thermal Free Energies -1368.397710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 -0.7872 1.3716 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0631 -95.6727 -81.8496 4.6785 -2.6701 -3.4004

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