GENERAL INFO

Title: 000297091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O5S
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: -1734.63528054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0610 -2.3975 -4.1873 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4221 -191.5240 -181.9730 37.3381 -16.3469 9.1633

JOB |

Energies

Energy Value Units
SCF Done: -1734.63525023 Eh
Zero-point correction 0.423142 Eh
Thermal correction to Energy 0.451183 Eh
Thermal correction to Enthalpy 0.452128 Eh
Thermal correction to Gibbs Free Energy 0.359679 Eh
Sum of electronic and zero-point Energies -1734.212108 Eh
Sum of electronic and thermal Energies -1734.184067 Eh
Sum of electronic and thermal Enthalpies -1734.183123 Eh
Sum of electronic and thermal Free Energies -1734.275571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 -2.7181 3.9825 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5544 -192.2393 -182.6062 -35.4500 -18.3007 -10.1219

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