GENERAL INFO

Title: 000222276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O5S
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: -1619.28677465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8198 3.7542 -0.5563 6.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9499 -176.6815 -172.4172 -17.9899 11.8758 5.0901

JOB |

Energies

Energy Value Units
SCF Done: -1619.28663667 Eh
Zero-point correction 0.380060 Eh
Thermal correction to Energy 0.405820 Eh
Thermal correction to Enthalpy 0.406764 Eh
Thermal correction to Gibbs Free Energy 0.321498 Eh
Sum of electronic and zero-point Energies -1618.906577 Eh
Sum of electronic and thermal Energies -1618.880816 Eh
Sum of electronic and thermal Enthalpies -1618.879872 Eh
Sum of electronic and thermal Free Energies -1618.965139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0147 3.5248 0.2624 6.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7323 -176.9466 -170.4759 -23.4730 5.7285 4.6105

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