GENERAL INFO

Title: 000070496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 3 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: -1215.88435345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0620 1.3258 0.2310 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7103 -77.5836 -75.1599 -8.5237 -1.3805 0.2590

JOB |

Energies

Energy Value Units
SCF Done: -1215.88430759 Eh
Zero-point correction 0.110112 Eh
Thermal correction to Energy 0.120438 Eh
Thermal correction to Enthalpy 0.121382 Eh
Thermal correction to Gibbs Free Energy 0.073508 Eh
Sum of electronic and zero-point Energies -1215.774196 Eh
Sum of electronic and thermal Energies -1215.763870 Eh
Sum of electronic and thermal Enthalpies -1215.762925 Eh
Sum of electronic and thermal Free Energies -1215.810799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1989 2.5207 -0.0086 3.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6997 -64.9650 -75.2262 -16.1883 0.0112 -0.0175

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