GENERAL INFO

Title: 000286326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5S
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: -1584.62939492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3450 0.0007 1.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3451 -169.2887 -169.6055 -0.0066 1.5645 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -1584.62938785 Eh
Zero-point correction 0.358443 Eh
Thermal correction to Energy 0.384372 Eh
Thermal correction to Enthalpy 0.385316 Eh
Thermal correction to Gibbs Free Energy 0.301629 Eh
Sum of electronic and zero-point Energies -1584.270945 Eh
Sum of electronic and thermal Energies -1584.245016 Eh
Sum of electronic and thermal Enthalpies -1584.244072 Eh
Sum of electronic and thermal Free Energies -1584.327759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.3451 -0.0021 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4126 -169.5790 -169.5392 0.0007 2.4422 0.0219

Report data Creative Commons License
This HTML file Creative Commons License