GENERAL INFO

Title: 000282865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O5S
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: -1673.14477834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1199 -0.0916 3.4602 10.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9863 -183.5038 -198.3224 -6.1052 16.0951 -6.2253

JOB |

Energies

Energy Value Units
SCF Done: -1673.14474895 Eh
Zero-point correction 0.376817 Eh
Thermal correction to Energy 0.402857 Eh
Thermal correction to Enthalpy 0.403802 Eh
Thermal correction to Gibbs Free Energy 0.315846 Eh
Sum of electronic and zero-point Energies -1672.767932 Eh
Sum of electronic and thermal Energies -1672.741892 Eh
Sum of electronic and thermal Enthalpies -1672.740947 Eh
Sum of electronic and thermal Free Energies -1672.828903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8693 3.4949 -2.1857 10.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0827 -199.6093 -178.2345 -14.5778 12.4381 -5.4274

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