GENERAL INFO

Title: 000209362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1371.67113225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9535 0.1029 1.7427 6.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1907 -85.3808 -99.3314 6.9763 -4.6382 -2.2099

JOB |

Energies

Energy Value Units
SCF Done: -1371.67107990 Eh
Zero-point correction 0.199463 Eh
Thermal correction to Energy 0.215062 Eh
Thermal correction to Enthalpy 0.216006 Eh
Thermal correction to Gibbs Free Energy 0.153427 Eh
Sum of electronic and zero-point Energies -1371.471617 Eh
Sum of electronic and thermal Energies -1371.456018 Eh
Sum of electronic and thermal Enthalpies -1371.455074 Eh
Sum of electronic and thermal Free Energies -1371.517653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0458 -0.1975 -1.3785 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0920 -84.8303 -99.4669 -6.1604 -5.2398 0.3043

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