GENERAL INFO

Title: 000194742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 4 O 6 S 3
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: -3061.40442926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0604 8.1592 4.5940 9.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5600 -210.5962 -228.2017 12.8601 -27.0546 3.8222

JOB |

Energies

Energy Value Units
SCF Done: -3061.40439644 Eh
Zero-point correction 0.431259 Eh
Thermal correction to Energy 0.467051 Eh
Thermal correction to Enthalpy 0.467995 Eh
Thermal correction to Gibbs Free Energy 0.360351 Eh
Sum of electronic and zero-point Energies -3060.973137 Eh
Sum of electronic and thermal Energies -3060.937346 Eh
Sum of electronic and thermal Enthalpies -3060.936402 Eh
Sum of electronic and thermal Free Energies -3061.044045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0541 8.1560 -5.1275 9.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0551 -216.2052 -237.1477 -18.8180 -22.7856 -12.3093

Report data Creative Commons License
This HTML file Creative Commons License