GENERAL INFO

Title: 000032419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 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: -3782.68590548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4104 0.4840 -0.0021 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7463 -185.3842 -166.5165 1.7681 -0.0036 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -3782.68587009 Eh
Zero-point correction 0.166098 Eh
Thermal correction to Energy 0.189208 Eh
Thermal correction to Enthalpy 0.190152 Eh
Thermal correction to Gibbs Free Energy 0.105703 Eh
Sum of electronic and zero-point Energies -3782.519772 Eh
Sum of electronic and thermal Energies -3782.496662 Eh
Sum of electronic and thermal Enthalpies -3782.495718 Eh
Sum of electronic and thermal Free Energies -3782.580167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3800 -0.7520 -0.0007 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4072 -185.1159 -166.5165 -1.1331 0.0059 -0.0156

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