GENERAL INFO

Title: 000269836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
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: -1319.97716154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4088 0.5191 -6.0527 6.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5146 -118.6582 -156.0979 0.9322 -5.1051 0.7602

JOB |

Energies

Energy Value Units
SCF Done: -1319.97722067 Eh
Zero-point correction 0.321066 Eh
Thermal correction to Energy 0.341562 Eh
Thermal correction to Enthalpy 0.342506 Eh
Thermal correction to Gibbs Free Energy 0.269682 Eh
Sum of electronic and zero-point Energies -1319.656155 Eh
Sum of electronic and thermal Energies -1319.635659 Eh
Sum of electronic and thermal Enthalpies -1319.634715 Eh
Sum of electronic and thermal Free Energies -1319.707539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9944 0.2032 -6.1530 6.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2746 -118.9592 -153.9506 2.2000 -6.2678 0.0788

Report data Creative Commons License
This HTML file Creative Commons License