GENERAL INFO

Title: 000264578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3N2O4S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2726.97171341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3935 1.1176 -4.1009 8.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7818 -172.5664 -169.6211 -11.1257 -1.0928 8.0352

JOB |

Energies

Energy Value Units
SCF Done: -2726.97172446 Eh
Zero-point correction 0.226516 Eh
Thermal correction to Energy 0.251233 Eh
Thermal correction to Enthalpy 0.252177 Eh
Thermal correction to Gibbs Free Energy 0.167748 Eh
Sum of electronic and zero-point Energies -2726.745209 Eh
Sum of electronic and thermal Energies -2726.720491 Eh
Sum of electronic and thermal Enthalpies -2726.719547 Eh
Sum of electronic and thermal Free Energies -2726.803977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4051 0.3909 -4.2117 8.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4810 -169.1861 -175.2028 -8.6312 -0.5429 8.4343

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