GENERAL INFO

Title: 000005694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 3 O 2 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: -1713.46642223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8162 -0.9715 -0.4782 7.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4734 -123.4044 -139.4185 -14.0184 1.5985 -3.5681

JOB |

Energies

Energy Value Units
SCF Done: -1713.46645003 Eh
Zero-point correction 0.257940 Eh
Thermal correction to Energy 0.278789 Eh
Thermal correction to Enthalpy 0.279733 Eh
Thermal correction to Gibbs Free Energy 0.205104 Eh
Sum of electronic and zero-point Energies -1713.208510 Eh
Sum of electronic and thermal Energies -1713.187661 Eh
Sum of electronic and thermal Enthalpies -1713.186717 Eh
Sum of electronic and thermal Free Energies -1713.261346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8842 0.3154 -0.0367 7.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8886 -120.7216 -140.1063 10.7061 -0.2533 -0.1048

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