GENERAL INFO

Title: 000291333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O4S2
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: -2174.02585581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0101 3.3572 2.7683 5.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8358 -206.6944 -208.1008 11.6287 10.4217 4.3709

JOB |

Energies

Energy Value Units
SCF Done: -2174.02579709 Eh
Zero-point correction 0.398467 Eh
Thermal correction to Energy 0.428507 Eh
Thermal correction to Enthalpy 0.429451 Eh
Thermal correction to Gibbs Free Energy 0.334494 Eh
Sum of electronic and zero-point Energies -2173.627330 Eh
Sum of electronic and thermal Energies -2173.597290 Eh
Sum of electronic and thermal Enthalpies -2173.596346 Eh
Sum of electronic and thermal Free Energies -2173.691303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1888 1.4756 -2.4344 5.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0738 -211.7183 -209.9529 2.2215 7.6426 0.1717

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