GENERAL INFO

Title: 000256569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClN2S
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: -1817.10470414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0889 -3.4397 -3.1758 4.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6370 -182.7872 -156.9715 -15.8014 11.2913 1.0415

JOB |

Energies

Energy Value Units
SCF Done: -1817.10465108 Eh
Zero-point correction 0.374883 Eh
Thermal correction to Energy 0.396648 Eh
Thermal correction to Enthalpy 0.397593 Eh
Thermal correction to Gibbs Free Energy 0.321773 Eh
Sum of electronic and zero-point Energies -1816.729768 Eh
Sum of electronic and thermal Energies -1816.708003 Eh
Sum of electronic and thermal Enthalpies -1816.707058 Eh
Sum of electronic and thermal Free Energies -1816.782878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 -4.1805 -1.5327 4.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4472 -178.8300 -155.1783 -15.8027 7.5660 7.9154

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