GENERAL INFO

Title: 000243191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147939
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: -1759.44760525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7155 1.8245 -3.1740 3.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9014 -136.9131 -169.6218 2.7097 0.4909 -15.7608

JOB |

Energies

Energy Value Units
SCF Done: -1759.44750481 Eh
Zero-point correction 0.313467 Eh
Thermal correction to Energy 0.333379 Eh
Thermal correction to Enthalpy 0.334323 Eh
Thermal correction to Gibbs Free Energy 0.263436 Eh
Sum of electronic and zero-point Energies -1759.134037 Eh
Sum of electronic and thermal Energies -1759.114126 Eh
Sum of electronic and thermal Enthalpies -1759.113182 Eh
Sum of electronic and thermal Free Energies -1759.184069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 1.3584 -3.3968 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7704 -142.5285 -163.5391 2.3049 -0.7626 -18.9906

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