GENERAL INFO

Title: 000270155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O4S
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: -1548.77878403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7979 -2.0861 -4.8468 7.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8477 -167.9110 -165.3380 16.7799 13.4849 -4.2759

JOB |

Energies

Energy Value Units
SCF Done: -1548.77874434 Eh
Zero-point correction 0.466930 Eh
Thermal correction to Energy 0.495476 Eh
Thermal correction to Enthalpy 0.496421 Eh
Thermal correction to Gibbs Free Energy 0.405198 Eh
Sum of electronic and zero-point Energies -1548.311814 Eh
Sum of electronic and thermal Energies -1548.283268 Eh
Sum of electronic and thermal Enthalpies -1548.282324 Eh
Sum of electronic and thermal Free Energies -1548.373546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5646 1.8112 -5.2161 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0923 -166.6926 -168.3358 16.5153 -12.5317 5.1130

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