GENERAL INFO

Title: 000290166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18ClNOS
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: -1835.77725325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5349 4.5478 -1.8030 4.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2187 -157.3469 -170.0068 0.0792 5.1957 4.1515

JOB |

Energies

Energy Value Units
SCF Done: -1835.77727545 Eh
Zero-point correction 0.338304 Eh
Thermal correction to Energy 0.360660 Eh
Thermal correction to Enthalpy 0.361604 Eh
Thermal correction to Gibbs Free Energy 0.283293 Eh
Sum of electronic and zero-point Energies -1835.438971 Eh
Sum of electronic and thermal Energies -1835.416616 Eh
Sum of electronic and thermal Enthalpies -1835.415672 Eh
Sum of electronic and thermal Free Energies -1835.493983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 4.6078 -1.7206 4.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3089 -156.5710 -169.6558 1.4218 4.7269 4.4387

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