GENERAL INFO

Title: 000248708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11Cl5N2S2
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: -3896.72077183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3127 -0.3902 0.3201 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2158 -248.4453 -202.4017 -12.4926 6.9491 -5.9441

JOB |

Energies

Energy Value Units
SCF Done: -3896.72067012 Eh
Zero-point correction 0.241364 Eh
Thermal correction to Energy 0.268111 Eh
Thermal correction to Enthalpy 0.269055 Eh
Thermal correction to Gibbs Free Energy 0.175446 Eh
Sum of electronic and zero-point Energies -3896.479306 Eh
Sum of electronic and thermal Energies -3896.452559 Eh
Sum of electronic and thermal Enthalpies -3896.451615 Eh
Sum of electronic and thermal Free Energies -3896.545224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3132 0.1186 -0.4856 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8249 -250.8190 -201.0071 7.7101 -7.9004 -4.7207

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