GENERAL INFO

Title: 000213015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl3N4S3
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: -3176.11822454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 3.1528 -3.8567 5.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2668 -163.5152 -151.2029 9.3251 -11.6131 -0.3803

JOB |

Energies

Energy Value Units
SCF Done: -3176.11826709 Eh
Zero-point correction 0.138025 Eh
Thermal correction to Energy 0.157897 Eh
Thermal correction to Enthalpy 0.158842 Eh
Thermal correction to Gibbs Free Energy 0.085801 Eh
Sum of electronic and zero-point Energies -3175.980242 Eh
Sum of electronic and thermal Energies -3175.960370 Eh
Sum of electronic and thermal Enthalpies -3175.959425 Eh
Sum of electronic and thermal Free Energies -3176.032466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0327 -4.9742 0.0247 5.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2919 -152.1582 -159.5997 17.4115 -0.1374 -0.0244

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