GENERAL INFO

Title: 000251358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClNS
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: -1645.27202571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 0.7218 2.5429 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1894 -143.3614 -150.5423 0.6135 -4.1125 -13.7327

JOB |

Energies

Energy Value Units
SCF Done: -1645.27200775 Eh
Zero-point correction 0.294167 Eh
Thermal correction to Energy 0.312626 Eh
Thermal correction to Enthalpy 0.313570 Eh
Thermal correction to Gibbs Free Energy 0.246064 Eh
Sum of electronic and zero-point Energies -1644.977841 Eh
Sum of electronic and thermal Energies -1644.959382 Eh
Sum of electronic and thermal Enthalpies -1644.958437 Eh
Sum of electronic and thermal Free Energies -1645.025944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 -1.5383 2.1489 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4511 -152.0032 -139.8582 -2.0238 4.5271 11.7644

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