GENERAL INFO

Title: 000075290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 N 1 O 2 S 2
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: -2881.35260953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 4.3657 3.2378 6.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3781 -149.8831 -161.0630 2.0691 -17.0617 -8.4578

JOB |

Energies

Energy Value Units
SCF Done: -2881.35249850 Eh
Zero-point correction 0.198317 Eh
Thermal correction to Energy 0.220364 Eh
Thermal correction to Enthalpy 0.221309 Eh
Thermal correction to Gibbs Free Energy 0.142539 Eh
Sum of electronic and zero-point Energies -2881.154182 Eh
Sum of electronic and thermal Energies -2881.132134 Eh
Sum of electronic and thermal Enthalpies -2881.131190 Eh
Sum of electronic and thermal Free Energies -2881.209960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 1.1865 -4.5710 6.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3191 -137.4969 -166.0392 -4.4262 -14.8112 7.3736

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