GENERAL INFO

Title: 000035267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4 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: -2307.66256555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 -2.6790 -0.5447 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6860 -115.6967 -123.2853 18.4700 3.2220 0.1114

JOB |

Energies

Energy Value Units
SCF Done: -2307.66257572 Eh
Zero-point correction 0.189205 Eh
Thermal correction to Energy 0.207017 Eh
Thermal correction to Enthalpy 0.207962 Eh
Thermal correction to Gibbs Free Energy 0.140441 Eh
Sum of electronic and zero-point Energies -2307.473371 Eh
Sum of electronic and thermal Energies -2307.455558 Eh
Sum of electronic and thermal Enthalpies -2307.454614 Eh
Sum of electronic and thermal Free Energies -2307.522135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 2.7204 0.0263 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6727 -111.6990 -123.0228 18.6324 0.6039 0.5796

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