GENERAL INFO

Title: 000113584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1722.90676780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 -3.9633 -1.3142 4.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6027 -165.7556 -159.2770 1.3733 -14.9934 -4.2550

JOB |

Energies

Energy Value Units
SCF Done: -1722.90678112 Eh
Zero-point correction 0.407881 Eh
Thermal correction to Energy 0.434350 Eh
Thermal correction to Enthalpy 0.435294 Eh
Thermal correction to Gibbs Free Energy 0.350804 Eh
Sum of electronic and zero-point Energies -1722.498900 Eh
Sum of electronic and thermal Energies -1722.472431 Eh
Sum of electronic and thermal Enthalpies -1722.471487 Eh
Sum of electronic and thermal Free Energies -1722.555977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8162 3.9499 1.1107 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7697 -162.9163 -158.9388 5.9414 15.1326 0.8021

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