GENERAL INFO

Title: 000132775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 2 S 2
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: -1876.35061185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6441 1.0333 0.1711 4.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6357 -160.3497 -181.3393 -1.6800 0.8545 6.9095

JOB |

Energies

Energy Value Units
SCF Done: -1876.35065888 Eh
Zero-point correction 0.457318 Eh
Thermal correction to Energy 0.485044 Eh
Thermal correction to Enthalpy 0.485988 Eh
Thermal correction to Gibbs Free Energy 0.397634 Eh
Sum of electronic and zero-point Energies -1875.893341 Eh
Sum of electronic and thermal Energies -1875.865615 Eh
Sum of electronic and thermal Enthalpies -1875.864671 Eh
Sum of electronic and thermal Free Energies -1875.953025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6685 0.9317 -0.0580 4.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8852 -159.1998 -182.7840 -1.2340 1.3214 4.0450

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