GENERAL INFO

Title: 000232821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2OS2
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: -1978.63926839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9286 -1.3623 2.2141 3.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2687 -144.9397 -146.3159 -0.2249 4.5965 2.4165

JOB |

Energies

Energy Value Units
SCF Done: -1978.63931791 Eh
Zero-point correction 0.196892 Eh
Thermal correction to Energy 0.214220 Eh
Thermal correction to Enthalpy 0.215164 Eh
Thermal correction to Gibbs Free Energy 0.149073 Eh
Sum of electronic and zero-point Energies -1978.442426 Eh
Sum of electronic and thermal Energies -1978.425098 Eh
Sum of electronic and thermal Enthalpies -1978.424154 Eh
Sum of electronic and thermal Free Energies -1978.490245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3730 3.1153 0.0274 3.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6914 -144.0381 -143.3157 -10.8347 0.1213 0.0015

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