GENERAL INFO

Title: 000298572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1320.05829857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6040 1.9743 4.1237 5.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1607 -138.0705 -135.2300 -10.2395 -1.4887 -6.3022

JOB |

Energies

Energy Value Units
SCF Done: -1320.05824300 Eh
Zero-point correction 0.320238 Eh
Thermal correction to Energy 0.340477 Eh
Thermal correction to Enthalpy 0.341421 Eh
Thermal correction to Gibbs Free Energy 0.268627 Eh
Sum of electronic and zero-point Energies -1319.738005 Eh
Sum of electronic and thermal Energies -1319.717766 Eh
Sum of electronic and thermal Enthalpies -1319.716822 Eh
Sum of electronic and thermal Free Energies -1319.789616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4206 1.6330 4.3763 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8964 -139.6249 -135.3566 -9.2292 -1.5713 -5.4681

Report data Creative Commons License
This HTML file Creative Commons License