GENERAL INFO

Title: 000281464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2S2
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: -1794.21125113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0542 -0.6489 0.7473 1.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1246 -146.1169 -173.2895 -10.3714 9.1526 -2.2268

JOB |

Energies

Energy Value Units
SCF Done: -1794.21126826 Eh
Zero-point correction 0.334116 Eh
Thermal correction to Energy 0.357954 Eh
Thermal correction to Enthalpy 0.358898 Eh
Thermal correction to Gibbs Free Energy 0.273636 Eh
Sum of electronic and zero-point Energies -1793.877153 Eh
Sum of electronic and thermal Energies -1793.853314 Eh
Sum of electronic and thermal Enthalpies -1793.852370 Eh
Sum of electronic and thermal Free Energies -1793.937632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8058 0.9702 -0.7072 1.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1799 -150.5132 -172.6636 2.9293 -10.9578 1.1002

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