GENERAL INFO

Title: 000294917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O5S
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: -1735.88410072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1792 -0.7974 -2.2655 4.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1870 -175.8414 -188.0085 -9.7923 -2.6878 6.3593

JOB |

Energies

Energy Value Units
SCF Done: -1735.88393441 Eh
Zero-point correction 0.444358 Eh
Thermal correction to Energy 0.475473 Eh
Thermal correction to Enthalpy 0.476417 Eh
Thermal correction to Gibbs Free Energy 0.373629 Eh
Sum of electronic and zero-point Energies -1735.439577 Eh
Sum of electronic and thermal Energies -1735.408462 Eh
Sum of electronic and thermal Enthalpies -1735.407517 Eh
Sum of electronic and thermal Free Energies -1735.510305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5610 -2.5050 2.0662 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3664 -163.9420 -189.3396 17.7222 1.1735 -4.2080

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