GENERAL INFO

Title: 000184546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1444.44371815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 -3.8630 2.3425 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2665 -100.0536 -104.9490 23.4731 -6.6644 -2.5205

JOB |

Energies

Energy Value Units
SCF Done: -1444.44370949 Eh
Zero-point correction 0.160056 Eh
Thermal correction to Energy 0.174416 Eh
Thermal correction to Enthalpy 0.175360 Eh
Thermal correction to Gibbs Free Energy 0.116869 Eh
Sum of electronic and zero-point Energies -1444.283654 Eh
Sum of electronic and thermal Energies -1444.269293 Eh
Sum of electronic and thermal Enthalpies -1444.268349 Eh
Sum of electronic and thermal Free Energies -1444.326841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0597 -3.4828 -2.8142 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3261 -98.4832 -104.3460 -23.9074 -9.6807 3.1967

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