GENERAL INFO

Title: 000247112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16ClNS
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: -1759.44771854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0428 1.4027 2.1438 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6474 -159.6318 -163.4874 4.2634 0.9775 -17.8047

JOB |

Energies

Energy Value Units
SCF Done: -1759.44773850 Eh
Zero-point correction 0.313379 Eh
Thermal correction to Energy 0.333489 Eh
Thermal correction to Enthalpy 0.334434 Eh
Thermal correction to Gibbs Free Energy 0.263329 Eh
Sum of electronic and zero-point Energies -1759.134360 Eh
Sum of electronic and thermal Energies -1759.114249 Eh
Sum of electronic and thermal Enthalpies -1759.113305 Eh
Sum of electronic and thermal Free Energies -1759.184409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -1.9291 1.6837 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3219 -167.4407 -153.3198 6.3399 -0.7906 15.3432

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