GENERAL INFO

Title: 000127657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 3 N 2 O 2 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: -2575.63053383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6591 -0.8580 1.6597 4.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3137 -150.7667 -153.3927 -11.9699 -23.4516 2.5631

JOB |

Energies

Energy Value Units
SCF Done: -2575.63052645 Eh
Zero-point correction 0.199901 Eh
Thermal correction to Energy 0.220726 Eh
Thermal correction to Enthalpy 0.221671 Eh
Thermal correction to Gibbs Free Energy 0.146846 Eh
Sum of electronic and zero-point Energies -2575.430626 Eh
Sum of electronic and thermal Energies -2575.409800 Eh
Sum of electronic and thermal Enthalpies -2575.408856 Eh
Sum of electronic and thermal Free Energies -2575.483681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8328 -0.5467 1.3755 4.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9662 -152.7392 -149.6686 -13.1365 -21.6112 1.7736

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