GENERAL INFO

Title: 000291323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2S2
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: -1677.66379253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -5.0323 1.1740 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8372 -154.0377 -138.2650 -0.0091 0.0180 4.4674

JOB |

Energies

Energy Value Units
SCF Done: -1677.66373403 Eh
Zero-point correction 0.271146 Eh
Thermal correction to Energy 0.290304 Eh
Thermal correction to Enthalpy 0.291248 Eh
Thermal correction to Gibbs Free Energy 0.220822 Eh
Sum of electronic and zero-point Energies -1677.392589 Eh
Sum of electronic and thermal Energies -1677.373430 Eh
Sum of electronic and thermal Enthalpies -1677.372486 Eh
Sum of electronic and thermal Free Energies -1677.442912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 4.9329 1.5379 5.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8365 -151.9199 -138.9573 0.0078 -0.0098 -5.2825

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