GENERAL INFO

Title: 000270147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173841
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: -1619.07965326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9858 -0.9117 5.9660 10.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0363 -157.8570 -158.2177 4.5996 -25.7605 9.5180

JOB |

Energies

Energy Value Units
SCF Done: -1619.07973896 Eh
Zero-point correction 0.377035 Eh
Thermal correction to Energy 0.405474 Eh
Thermal correction to Enthalpy 0.406418 Eh
Thermal correction to Gibbs Free Energy 0.314310 Eh
Sum of electronic and zero-point Energies -1618.702704 Eh
Sum of electronic and thermal Energies -1618.674265 Eh
Sum of electronic and thermal Enthalpies -1618.673321 Eh
Sum of electronic and thermal Free Energies -1618.765429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8008 3.1885 -5.4025 10.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6845 -149.4486 -168.0755 12.9474 -21.5223 -0.8578

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