GENERAL INFO

Title: 000002729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80
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: -1608.36348164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 -0.4413 0.2415 2.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3322 -132.1888 -138.9437 8.2460 9.5499 -1.9662

JOB |

Energies

Energy Value Units
SCF Done: -1608.36345710 Eh
Zero-point correction 0.308151 Eh
Thermal correction to Energy 0.328088 Eh
Thermal correction to Enthalpy 0.329032 Eh
Thermal correction to Gibbs Free Energy 0.258172 Eh
Sum of electronic and zero-point Energies -1608.055306 Eh
Sum of electronic and thermal Energies -1608.035369 Eh
Sum of electronic and thermal Enthalpies -1608.034425 Eh
Sum of electronic and thermal Free Energies -1608.105285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2034 0.3944 -0.3455 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1801 -132.6031 -137.9314 -9.0731 -8.6162 -2.6035

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