GENERAL INFO

Title: 000167427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 O 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: -1369.49744657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2359 -3.6370 1.8676 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1012 -99.2895 -93.1397 0.4310 1.6726 5.4456

JOB |

Energies

Energy Value Units
SCF Done: -1369.49743155 Eh
Zero-point correction 0.168438 Eh
Thermal correction to Energy 0.182815 Eh
Thermal correction to Enthalpy 0.183760 Eh
Thermal correction to Gibbs Free Energy 0.123487 Eh
Sum of electronic and zero-point Energies -1369.328994 Eh
Sum of electronic and thermal Energies -1369.314616 Eh
Sum of electronic and thermal Enthalpies -1369.313672 Eh
Sum of electronic and thermal Free Energies -1369.373944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 -4.2213 -0.4060 4.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4800 -105.2328 -90.1947 5.3267 0.9823 -1.1099

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