GENERAL INFO

Title: 000298966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl4N5O2S
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: -3163.91793054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9305 2.9051 -6.1023 6.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8559 -192.8662 -179.4259 7.8139 21.3934 -7.0990

JOB |

Energies

Energy Value Units
SCF Done: -3163.91786683 Eh
Zero-point correction 0.256132 Eh
Thermal correction to Energy 0.281865 Eh
Thermal correction to Enthalpy 0.282809 Eh
Thermal correction to Gibbs Free Energy 0.194332 Eh
Sum of electronic and zero-point Energies -3163.661735 Eh
Sum of electronic and thermal Energies -3163.636002 Eh
Sum of electronic and thermal Enthalpies -3163.635058 Eh
Sum of electronic and thermal Free Energies -3163.723534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4247 -3.9761 -5.5278 6.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2050 -187.6062 -184.8297 2.9765 -24.4813 10.8434

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