GENERAL INFO

Title: 000186837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 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: -3174.60699608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 -1.5709 0.5897 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4326 -160.0667 -161.3845 14.6029 7.9119 -0.8383

JOB |

Energies

Energy Value Units
SCF Done: -3174.60703115 Eh
Zero-point correction 0.195271 Eh
Thermal correction to Energy 0.216900 Eh
Thermal correction to Enthalpy 0.217844 Eh
Thermal correction to Gibbs Free Energy 0.141693 Eh
Sum of electronic and zero-point Energies -3174.411760 Eh
Sum of electronic and thermal Energies -3174.390131 Eh
Sum of electronic and thermal Enthalpies -3174.389187 Eh
Sum of electronic and thermal Free Energies -3174.465338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2393 -1.5301 -0.6850 1.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7346 -160.0855 -161.0585 4.8282 15.9890 0.9432

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