GENERAL INFO

Title: 000138354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1715.72823667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 5.6569 -0.4600 5.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1750 -143.9302 -156.9759 -0.0012 0.0038 3.2056

JOB |

Energies

Energy Value Units
SCF Done: -1715.72825684 Eh
Zero-point correction 0.278139 Eh
Thermal correction to Energy 0.298801 Eh
Thermal correction to Enthalpy 0.299745 Eh
Thermal correction to Gibbs Free Energy 0.225638 Eh
Sum of electronic and zero-point Energies -1715.450118 Eh
Sum of electronic and thermal Energies -1715.429456 Eh
Sum of electronic and thermal Enthalpies -1715.428511 Eh
Sum of electronic and thermal Free Energies -1715.502619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 5.2095 -2.2530 5.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1741 -147.4088 -151.7626 0.0027 0.0004 -7.2702

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