GENERAL INFO

Title: 000190698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 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: -3346.87535339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 1.7325 -3.9023 4.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1607 -177.6554 -163.5195 9.3807 -10.4767 8.1432

JOB |

Energies

Energy Value Units
SCF Done: -3346.87539248 Eh
Zero-point correction 0.163517 Eh
Thermal correction to Energy 0.185133 Eh
Thermal correction to Enthalpy 0.186077 Eh
Thermal correction to Gibbs Free Energy 0.110148 Eh
Sum of electronic and zero-point Energies -3346.711875 Eh
Sum of electronic and thermal Energies -3346.690260 Eh
Sum of electronic and thermal Enthalpies -3346.689316 Eh
Sum of electronic and thermal Free Energies -3346.765245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1550 0.2518 4.3251 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8417 -170.5460 -171.7392 -5.3999 -11.8494 -11.5852

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