GENERAL INFO

Title: 000167430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1408.74860923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6656 -4.0158 -1.2383 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5439 -110.6194 -97.4454 4.2710 0.5051 -2.6344

JOB |

Energies

Energy Value Units
SCF Done: -1408.74860464 Eh
Zero-point correction 0.196804 Eh
Thermal correction to Energy 0.211564 Eh
Thermal correction to Enthalpy 0.212508 Eh
Thermal correction to Gibbs Free Energy 0.152275 Eh
Sum of electronic and zero-point Energies -1408.551800 Eh
Sum of electronic and thermal Energies -1408.537041 Eh
Sum of electronic and thermal Enthalpies -1408.536097 Eh
Sum of electronic and thermal Free Energies -1408.596329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 -4.2588 -0.7116 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6890 -114.3556 -97.1911 1.6954 -1.3749 -2.0162

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