GENERAL INFO

Title: 000002688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 N 1 O 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: -2025.18833937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0386 2.9759 -0.4907 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9074 -159.9118 -133.2892 -10.5070 -3.2594 4.4749

JOB |

Energies

Energy Value Units
SCF Done: -2025.18831178 Eh
Zero-point correction 0.221613 Eh
Thermal correction to Energy 0.239096 Eh
Thermal correction to Enthalpy 0.240040 Eh
Thermal correction to Gibbs Free Energy 0.174559 Eh
Sum of electronic and zero-point Energies -2024.966699 Eh
Sum of electronic and thermal Energies -2024.949216 Eh
Sum of electronic and thermal Enthalpies -2024.948272 Eh
Sum of electronic and thermal Free Energies -2025.013753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 3.0153 -0.3276 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5228 -161.1067 -131.9456 -9.7015 -5.3206 2.9488

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