GENERAL INFO

Title: 000248694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2S
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: -1544.69320778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5460 -2.3619 -1.4412 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7151 -124.1999 -122.2087 20.2766 12.4650 -3.6792

JOB |

Energies

Energy Value Units
SCF Done: -1544.69323392 Eh
Zero-point correction 0.218516 Eh
Thermal correction to Energy 0.234681 Eh
Thermal correction to Enthalpy 0.235625 Eh
Thermal correction to Gibbs Free Energy 0.171381 Eh
Sum of electronic and zero-point Energies -1544.474718 Eh
Sum of electronic and thermal Energies -1544.458553 Eh
Sum of electronic and thermal Enthalpies -1544.457609 Eh
Sum of electronic and thermal Free Energies -1544.521853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4687 2.8083 -0.0279 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8781 -128.9158 -119.4872 25.7021 -0.0024 0.1861

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