GENERAL INFO

Title: 000241361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O3S
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: -1471.22153607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9497 5.0501 -1.6191 7.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5205 -156.2244 -160.8022 25.7359 -2.9041 9.1112

JOB |

Energies

Energy Value Units
SCF Done: -1471.22143720 Eh
Zero-point correction 0.415008 Eh
Thermal correction to Energy 0.441806 Eh
Thermal correction to Enthalpy 0.442750 Eh
Thermal correction to Gibbs Free Energy 0.352689 Eh
Sum of electronic and zero-point Energies -1470.806429 Eh
Sum of electronic and thermal Energies -1470.779631 Eh
Sum of electronic and thermal Enthalpies -1470.778687 Eh
Sum of electronic and thermal Free Energies -1470.868749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4678 -5.2258 -2.3128 7.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9033 -159.6148 -163.2491 24.0381 6.0549 -8.6986

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