GENERAL INFO

Title: 000257780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CCl4O4S2
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: -2974.14794827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1378 2.3182 2.5085 3.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3964 -107.0283 -107.4647 -3.3615 3.5573 0.2462

JOB |

Energies

Energy Value Units
SCF Done: -2974.14797589 Eh
Zero-point correction 0.021910 Eh
Thermal correction to Energy 0.037032 Eh
Thermal correction to Enthalpy 0.037976 Eh
Thermal correction to Gibbs Free Energy -0.023177 Eh
Sum of electronic and zero-point Energies -2974.126066 Eh
Sum of electronic and thermal Energies -2974.110944 Eh
Sum of electronic and thermal Enthalpies -2974.110000 Eh
Sum of electronic and thermal Free Energies -2974.171152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.3912 0.4315 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2816 -107.4198 -109.5736 -0.8334 6.1395 0.2508

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