GENERAL INFO

Title: 000035558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 6 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: -3604.84768367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.9079 -0.0668 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7028 -145.7271 -141.1964 -0.0065 0.0026 0.1001

JOB |

Energies

Energy Value Units
SCF Done: -3604.84767898 Eh
Zero-point correction 0.059766 Eh
Thermal correction to Energy 0.075698 Eh
Thermal correction to Enthalpy 0.076642 Eh
Thermal correction to Gibbs Free Energy 0.012899 Eh
Sum of electronic and zero-point Energies -3604.787913 Eh
Sum of electronic and thermal Energies -3604.771981 Eh
Sum of electronic and thermal Enthalpies -3604.771037 Eh
Sum of electronic and thermal Free Energies -3604.834780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9088 -0.0202 0.0022 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5873 -151.7021 -141.1947 0.0681 -0.0549 0.0081

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