GENERAL INFO

Title: 000035269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24577
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: -2307.66716490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7839 -2.5508 0.0529 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7549 -118.5029 -123.5768 -18.4019 1.7222 -0.1355

JOB |

Energies

Energy Value Units
SCF Done: -2307.66714379 Eh
Zero-point correction 0.189897 Eh
Thermal correction to Energy 0.208132 Eh
Thermal correction to Enthalpy 0.209076 Eh
Thermal correction to Gibbs Free Energy 0.139652 Eh
Sum of electronic and zero-point Energies -2307.477246 Eh
Sum of electronic and thermal Energies -2307.459012 Eh
Sum of electronic and thermal Enthalpies -2307.458068 Eh
Sum of electronic and thermal Free Energies -2307.527492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 2.3600 -0.2387 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9016 -110.2274 -123.6084 -17.7892 -0.0223 0.3054

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