GENERAL INFO

Title: 000281442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2O4S4
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: -3430.60988994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0028 0.0025 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1740 -228.5028 -202.1041 -27.1515 -6.1500 -7.0442

JOB |

Energies

Energy Value Units
SCF Done: -3430.60979109 Eh
Zero-point correction 0.286201 Eh
Thermal correction to Energy 0.315534 Eh
Thermal correction to Enthalpy 0.316478 Eh
Thermal correction to Gibbs Free Energy 0.216559 Eh
Sum of electronic and zero-point Energies -3430.323590 Eh
Sum of electronic and thermal Energies -3430.294257 Eh
Sum of electronic and thermal Enthalpies -3430.293313 Eh
Sum of electronic and thermal Free Energies -3430.393232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.0004 -0.0038 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1718 -223.3030 -207.3180 25.0634 -12.0782 12.6921

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