GENERAL INFO

Title: 000152622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 4 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: -2058.69224055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.9026 -0.0041 6.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3870 -163.9747 -189.9825 -0.0023 13.6333 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2058.69224633 Eh
Zero-point correction 0.441820 Eh
Thermal correction to Energy 0.472742 Eh
Thermal correction to Enthalpy 0.473687 Eh
Thermal correction to Gibbs Free Energy 0.373007 Eh
Sum of electronic and zero-point Energies -2058.250426 Eh
Sum of electronic and thermal Energies -2058.219504 Eh
Sum of electronic and thermal Enthalpies -2058.218560 Eh
Sum of electronic and thermal Free Energies -2058.319239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -6.9026 0.0028 6.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1616 -166.8928 -189.2070 0.0002 15.7408 0.0013

Report data Creative Commons License
This HTML file Creative Commons License