GENERAL INFO

Title: 000056716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 4 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: -1907.77172939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6466 -2.9581 -0.7101 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8103 -147.8368 -160.0571 -20.2601 -3.1645 -6.0035

JOB |

Energies

Energy Value Units
SCF Done: -1907.77174643 Eh
Zero-point correction 0.301064 Eh
Thermal correction to Energy 0.325037 Eh
Thermal correction to Enthalpy 0.325981 Eh
Thermal correction to Gibbs Free Energy 0.243475 Eh
Sum of electronic and zero-point Energies -1907.470682 Eh
Sum of electronic and thermal Energies -1907.446710 Eh
Sum of electronic and thermal Enthalpies -1907.445765 Eh
Sum of electronic and thermal Free Energies -1907.528271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4702 2.7563 -1.6001 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4594 -141.4496 -165.1992 -14.4766 11.6987 -0.3733

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