GENERAL INFO

Title: 000035260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24558
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: -2307.66472885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6655 1.6763 -0.0113 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8070 -131.6189 -123.0578 -3.6410 1.2569 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -2307.66472761 Eh
Zero-point correction 0.189345 Eh
Thermal correction to Energy 0.207779 Eh
Thermal correction to Enthalpy 0.208724 Eh
Thermal correction to Gibbs Free Energy 0.139953 Eh
Sum of electronic and zero-point Energies -2307.475383 Eh
Sum of electronic and thermal Energies -2307.456948 Eh
Sum of electronic and thermal Enthalpies -2307.456004 Eh
Sum of electronic and thermal Free Energies -2307.524774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7062 1.6086 -0.0483 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1108 -130.5488 -123.1124 -3.1500 1.0830 0.1063

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