GENERAL INFO

Title: 000050248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 N 2 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: -2500.56735323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0542 0.0099 -3.8904 7.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7208 -141.8268 -148.1952 2.1080 7.6715 -2.1841

JOB |

Energies

Energy Value Units
SCF Done: -2500.56739183 Eh
Zero-point correction 0.197782 Eh
Thermal correction to Energy 0.217459 Eh
Thermal correction to Enthalpy 0.218403 Eh
Thermal correction to Gibbs Free Energy 0.146114 Eh
Sum of electronic and zero-point Energies -2500.369610 Eh
Sum of electronic and thermal Energies -2500.349933 Eh
Sum of electronic and thermal Enthalpies -2500.348989 Eh
Sum of electronic and thermal Free Energies -2500.421278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3002 0.4061 3.4531 7.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0841 -141.5942 -145.9584 -2.6938 6.2654 1.4518

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