GENERAL INFO

Title: 000289132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H12O2S2
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: -1866.79543856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0003 -0.0102 0.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9616 -169.1926 -182.1270 11.6337 0.0045 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1866.79543510 Eh
Zero-point correction 0.282764 Eh
Thermal correction to Energy 0.303699 Eh
Thermal correction to Enthalpy 0.304643 Eh
Thermal correction to Gibbs Free Energy 0.230694 Eh
Sum of electronic and zero-point Energies -1866.512671 Eh
Sum of electronic and thermal Energies -1866.491736 Eh
Sum of electronic and thermal Enthalpies -1866.490792 Eh
Sum of electronic and thermal Free Energies -1866.564741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0003 -0.0102 0.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2568 -169.8974 -182.1229 10.0058 0.0042 -0.0008

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