GENERAL INFO

Title: 000005472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1453.75194098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3829 -1.3039 -1.9610 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2572 -105.8527 -113.2431 -5.4496 1.9250 -0.4025

JOB |

Energies

Energy Value Units
SCF Done: -1453.75189826 Eh
Zero-point correction 0.242780 Eh
Thermal correction to Energy 0.257820 Eh
Thermal correction to Enthalpy 0.258764 Eh
Thermal correction to Gibbs Free Energy 0.198309 Eh
Sum of electronic and zero-point Energies -1453.509119 Eh
Sum of electronic and thermal Energies -1453.494078 Eh
Sum of electronic and thermal Enthalpies -1453.493134 Eh
Sum of electronic and thermal Free Energies -1453.553589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4066 -1.7607 1.5441 2.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2257 -105.4675 -112.1500 5.2035 2.6644 1.8391

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