GENERAL INFO

Title: 000107337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1702.88870618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9710 -1.6762 -2.2378 3.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1977 -140.8528 -143.6616 -1.9029 -5.0035 -4.7314

JOB |

Energies

Energy Value Units
SCF Done: -1702.88874323 Eh
Zero-point correction 0.356090 Eh
Thermal correction to Energy 0.376605 Eh
Thermal correction to Enthalpy 0.377549 Eh
Thermal correction to Gibbs Free Energy 0.306329 Eh
Sum of electronic and zero-point Energies -1702.532654 Eh
Sum of electronic and thermal Energies -1702.512138 Eh
Sum of electronic and thermal Enthalpies -1702.511194 Eh
Sum of electronic and thermal Free Energies -1702.582414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8306 0.4023 1.8775 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6722 -149.7605 -141.5552 -10.1357 -4.5819 0.7705

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