GENERAL INFO

Title: 000289115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClNS
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: -1488.25521971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6827 -3.8447 0.0001 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9550 -110.4076 -123.3567 6.0201 0.0014 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1488.25523312 Eh
Zero-point correction 0.182103 Eh
Thermal correction to Energy 0.195519 Eh
Thermal correction to Enthalpy 0.196463 Eh
Thermal correction to Gibbs Free Energy 0.141461 Eh
Sum of electronic and zero-point Energies -1488.073130 Eh
Sum of electronic and thermal Energies -1488.059715 Eh
Sum of electronic and thermal Enthalpies -1488.058770 Eh
Sum of electronic and thermal Free Energies -1488.113772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 3.7630 0.0001 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3484 -109.4848 -123.3572 5.2806 -0.0014 -0.0015

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