GENERAL INFO

Title: 000212242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClN2OS
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: -1656.73270046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6340 -1.2981 -0.0027 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3688 -143.9371 -129.2884 -1.8756 -0.0161 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1656.73268298 Eh
Zero-point correction 0.206904 Eh
Thermal correction to Energy 0.222799 Eh
Thermal correction to Enthalpy 0.223743 Eh
Thermal correction to Gibbs Free Energy 0.161920 Eh
Sum of electronic and zero-point Energies -1656.525779 Eh
Sum of electronic and thermal Energies -1656.509884 Eh
Sum of electronic and thermal Enthalpies -1656.508940 Eh
Sum of electronic and thermal Free Energies -1656.570763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 1.2747 0.0010 1.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8969 -143.5162 -129.2885 -1.8415 0.0089 -0.0496

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