GENERAL INFO

Title: 000154136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 8 S 2
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: -2297.57066917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8764 12.3733 -5.3101 13.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4712 -217.9046 -205.1771 2.4401 4.4448 0.5676

JOB |

Energies

Energy Value Units
SCF Done: -2297.57074541 Eh
Zero-point correction 0.406647 Eh
Thermal correction to Energy 0.439881 Eh
Thermal correction to Enthalpy 0.440825 Eh
Thermal correction to Gibbs Free Energy 0.338262 Eh
Sum of electronic and zero-point Energies -2297.164098 Eh
Sum of electronic and thermal Energies -2297.130865 Eh
Sum of electronic and thermal Enthalpies -2297.129921 Eh
Sum of electronic and thermal Free Energies -2297.232483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 12.1034 5.9600 13.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7452 -214.2487 -204.8553 -5.7363 3.2607 0.0261

Report data Creative Commons License
This HTML file Creative Commons License