GENERAL INFO

Title: 000032424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 7 N 3 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: -4202.80565899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9669 0.6853 1.8062 5.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1802 -187.0769 -176.4062 -1.2071 5.7394 6.0190

JOB |

Energies

Energy Value Units
SCF Done: -4202.80560075 Eh
Zero-point correction 0.129597 Eh
Thermal correction to Energy 0.150127 Eh
Thermal correction to Enthalpy 0.151072 Eh
Thermal correction to Gibbs Free Energy 0.077206 Eh
Sum of electronic and zero-point Energies -4202.676003 Eh
Sum of electronic and thermal Energies -4202.655473 Eh
Sum of electronic and thermal Enthalpies -4202.654529 Eh
Sum of electronic and thermal Free Energies -4202.728395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0213 -0.5455 -1.6979 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8912 -189.2142 -174.5432 0.0615 -6.1719 3.7365

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