GENERAL INFO

Title: 000291327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12OS2
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: -1601.33742238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2342 -2.8869 -0.2083 2.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4493 -139.6193 -140.1415 -5.1504 -3.8303 1.0021

JOB |

Energies

Energy Value Units
SCF Done: -1601.33738610 Eh
Zero-point correction 0.247697 Eh
Thermal correction to Energy 0.265478 Eh
Thermal correction to Enthalpy 0.266422 Eh
Thermal correction to Gibbs Free Energy 0.198975 Eh
Sum of electronic and zero-point Energies -1601.089689 Eh
Sum of electronic and thermal Energies -1601.071908 Eh
Sum of electronic and thermal Enthalpies -1601.070964 Eh
Sum of electronic and thermal Free Energies -1601.138411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0858 2.9010 0.0948 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7878 -138.5396 -140.5841 -7.5842 0.2644 -0.0087

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