GENERAL INFO

Title: 000018195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 4 N 5 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: -2822.33609484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7063 -6.2219 2.2715 6.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0152 -143.9949 -139.0133 -15.8158 -9.4933 0.8218

JOB |

Energies

Energy Value Units
SCF Done: -2822.33610572 Eh
Zero-point correction 0.198348 Eh
Thermal correction to Energy 0.218790 Eh
Thermal correction to Enthalpy 0.219734 Eh
Thermal correction to Gibbs Free Energy 0.142590 Eh
Sum of electronic and zero-point Energies -2822.137758 Eh
Sum of electronic and thermal Energies -2822.117316 Eh
Sum of electronic and thermal Enthalpies -2822.116372 Eh
Sum of electronic and thermal Free Energies -2822.193516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3966 6.0977 2.6508 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0113 -138.4002 -134.2389 -18.7245 5.1973 -1.5293

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