GENERAL INFO

Title: 000125595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 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: -1696.17597918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2740 -0.0209 1.3783 9.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3138 -114.8296 -138.6333 8.3782 -3.2365 5.1072

JOB |

Energies

Energy Value Units
SCF Done: -1696.17599012 Eh
Zero-point correction 0.250212 Eh
Thermal correction to Energy 0.269632 Eh
Thermal correction to Enthalpy 0.270576 Eh
Thermal correction to Gibbs Free Energy 0.200615 Eh
Sum of electronic and zero-point Energies -1695.925778 Eh
Sum of electronic and thermal Energies -1695.906358 Eh
Sum of electronic and thermal Enthalpies -1695.905414 Eh
Sum of electronic and thermal Free Energies -1695.975375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2432 0.0859 1.5690 9.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3862 -114.6373 -138.9025 7.6615 -5.0716 5.2441

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