GENERAL INFO

Title: 000154714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 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: -2154.23455823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3648 6.2177 3.1876 9.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4828 -166.2142 -137.2174 -12.0563 -5.5486 -7.2842

JOB |

Energies

Energy Value Units
SCF Done: -2154.23458474 Eh
Zero-point correction 0.215439 Eh
Thermal correction to Energy 0.235175 Eh
Thermal correction to Enthalpy 0.236120 Eh
Thermal correction to Gibbs Free Energy 0.164603 Eh
Sum of electronic and zero-point Energies -2154.019146 Eh
Sum of electronic and thermal Energies -2153.999409 Eh
Sum of electronic and thermal Enthalpies -2153.998465 Eh
Sum of electronic and thermal Free Energies -2154.069982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1703 6.0923 3.7614 9.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0271 -159.6542 -143.0408 -14.6598 -10.8695 -12.6890

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