GENERAL INFO

Title: 000264582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3IN2O2S
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: -2548.26566273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4681 0.5427 -3.4024 3.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8486 -172.1051 -170.6303 -16.6717 0.7593 10.6924

JOB |

Energies

Energy Value Units
SCF Done: -2548.26562063 Eh
Zero-point correction 0.180961 Eh
Thermal correction to Energy 0.203436 Eh
Thermal correction to Enthalpy 0.204380 Eh
Thermal correction to Gibbs Free Energy 0.122930 Eh
Sum of electronic and zero-point Energies -2548.084660 Eh
Sum of electronic and thermal Energies -2548.062185 Eh
Sum of electronic and thermal Enthalpies -2548.061240 Eh
Sum of electronic and thermal Free Energies -2548.142690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2727 -0.3930 -3.5004 3.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0452 -164.9411 -176.6811 -15.3750 8.2338 11.8501

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