GENERAL INFO

Title: 000284495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O4S2
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: -1828.83438748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5641 11.4505 -0.0043 11.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0995 -168.4458 -150.9693 2.2120 -0.0202 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1828.83441970 Eh
Zero-point correction 0.298156 Eh
Thermal correction to Energy 0.321294 Eh
Thermal correction to Enthalpy 0.322238 Eh
Thermal correction to Gibbs Free Energy 0.242003 Eh
Sum of electronic and zero-point Energies -1828.536263 Eh
Sum of electronic and thermal Energies -1828.513126 Eh
Sum of electronic and thermal Enthalpies -1828.512181 Eh
Sum of electronic and thermal Free Energies -1828.592417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7243 11.4274 -0.0006 11.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9908 -165.0725 -150.9693 2.7475 -0.0027 -0.0035

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