GENERAL INFO

Title: 000219181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNOS
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: -1526.54766106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2867 1.8988 0.0037 4.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5950 -110.6673 -123.7503 -21.2499 0.0255 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1526.54764733 Eh
Zero-point correction 0.202319 Eh
Thermal correction to Energy 0.216822 Eh
Thermal correction to Enthalpy 0.217766 Eh
Thermal correction to Gibbs Free Energy 0.159644 Eh
Sum of electronic and zero-point Energies -1526.345329 Eh
Sum of electronic and thermal Energies -1526.330825 Eh
Sum of electronic and thermal Enthalpies -1526.329881 Eh
Sum of electronic and thermal Free Energies -1526.388003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3649 1.7120 0.0035 4.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9476 -109.1699 -123.7500 -20.0606 0.0185 0.0233

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