GENERAL INFO

Title: 000270125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O5S
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: -1659.56717462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8566 3.7070 1.7129 5.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4881 -180.5109 -167.2146 -24.1181 -0.3045 0.9013

JOB |

Energies

Energy Value Units
SCF Done: -1659.56714731 Eh
Zero-point correction 0.432627 Eh
Thermal correction to Energy 0.459993 Eh
Thermal correction to Enthalpy 0.460937 Eh
Thermal correction to Gibbs Free Energy 0.371595 Eh
Sum of electronic and zero-point Energies -1659.134520 Eh
Sum of electronic and thermal Energies -1659.107154 Eh
Sum of electronic and thermal Enthalpies -1659.106210 Eh
Sum of electronic and thermal Free Energies -1659.195553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7831 3.9464 -1.2904 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0311 -181.7621 -167.5527 23.6160 3.2389 -2.0240

Report data Creative Commons License
This HTML file Creative Commons License