GENERAL INFO

Title: 000279438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14ClNOS
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: -1909.46699198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 -3.2985 0.3399 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5183 -168.5914 -172.6344 -22.2502 -0.4117 -0.5470

JOB |

Energies

Energy Value Units
SCF Done: -1909.46697384 Eh
Zero-point correction 0.303103 Eh
Thermal correction to Energy 0.325593 Eh
Thermal correction to Enthalpy 0.326537 Eh
Thermal correction to Gibbs Free Energy 0.249235 Eh
Sum of electronic and zero-point Energies -1909.163871 Eh
Sum of electronic and thermal Energies -1909.141381 Eh
Sum of electronic and thermal Enthalpies -1909.140436 Eh
Sum of electronic and thermal Free Energies -1909.217739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7302 -2.9831 -0.3450 3.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1557 -160.2584 -172.6282 21.2714 -0.4270 0.3653

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