GENERAL INFO

Title: 000208165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 S 1
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: -1608.36611477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6089 1.5281 0.7161 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8853 -132.4534 -134.6113 -1.8649 -4.0119 5.9552

JOB |

Energies

Energy Value Units
SCF Done: -1608.36605655 Eh
Zero-point correction 0.311756 Eh
Thermal correction to Energy 0.329277 Eh
Thermal correction to Enthalpy 0.330222 Eh
Thermal correction to Gibbs Free Energy 0.265417 Eh
Sum of electronic and zero-point Energies -1608.054300 Eh
Sum of electronic and thermal Energies -1608.036779 Eh
Sum of electronic and thermal Enthalpies -1608.035835 Eh
Sum of electronic and thermal Free Energies -1608.100640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6376 1.5731 0.5297 2.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9641 -130.7670 -136.1389 -3.0991 -3.8069 5.3011

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