GENERAL INFO

Title: 000243187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNS
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: -1606.01783866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 0.1758 -0.8474 0.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5111 -133.8362 -143.5626 -8.3733 0.4998 -0.2148

JOB |

Energies

Energy Value Units
SCF Done: -1606.01778597 Eh
Zero-point correction 0.268187 Eh
Thermal correction to Energy 0.285257 Eh
Thermal correction to Enthalpy 0.286201 Eh
Thermal correction to Gibbs Free Energy 0.221871 Eh
Sum of electronic and zero-point Energies -1605.749599 Eh
Sum of electronic and thermal Energies -1605.732529 Eh
Sum of electronic and thermal Enthalpies -1605.731585 Eh
Sum of electronic and thermal Free Energies -1605.795915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 0.0998 -0.8516 0.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9543 -129.2607 -143.4556 -9.9806 0.3639 -0.7791

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