GENERAL INFO

Title: 000284376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2S
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: -1358.01124161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 -5.8018 1.5156 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5688 -145.9475 -148.6681 12.8546 -2.7487 -1.4792

JOB |

Energies

Energy Value Units
SCF Done: -1358.01117719 Eh
Zero-point correction 0.324048 Eh
Thermal correction to Energy 0.345323 Eh
Thermal correction to Enthalpy 0.346267 Eh
Thermal correction to Gibbs Free Energy 0.271379 Eh
Sum of electronic and zero-point Energies -1357.687129 Eh
Sum of electronic and thermal Energies -1357.665855 Eh
Sum of electronic and thermal Enthalpies -1357.664910 Eh
Sum of electronic and thermal Free Energies -1357.739798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6573 5.9289 0.6992 6.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4321 -145.6590 -148.8990 10.2812 1.3400 1.6096

Report data Creative Commons License
This HTML file Creative Commons License