GENERAL INFO

Title: 000177891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104915
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: -3346.87422459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 -1.4054 5.2358 5.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5953 -171.1512 -159.6173 -12.4364 15.0791 0.1700

JOB |

Energies

Energy Value Units
SCF Done: -3346.87422532 Eh
Zero-point correction 0.163356 Eh
Thermal correction to Energy 0.185013 Eh
Thermal correction to Enthalpy 0.185957 Eh
Thermal correction to Gibbs Free Energy 0.109670 Eh
Sum of electronic and zero-point Energies -3346.710869 Eh
Sum of electronic and thermal Energies -3346.689212 Eh
Sum of electronic and thermal Enthalpies -3346.688268 Eh
Sum of electronic and thermal Free Energies -3346.764555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -0.0615 -5.4189 5.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8570 -170.1091 -160.8943 8.0518 18.9684 -3.5444

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