GENERAL INFO

Title: 000270116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173880
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: -1548.78118627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6347 5.5157 -1.3063 6.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8423 -175.3883 -162.2189 14.7834 9.6394 -4.9390

JOB |

Energies

Energy Value Units
SCF Done: -1548.78109009 Eh
Zero-point correction 0.467640 Eh
Thermal correction to Energy 0.496130 Eh
Thermal correction to Enthalpy 0.497074 Eh
Thermal correction to Gibbs Free Energy 0.403157 Eh
Sum of electronic and zero-point Energies -1548.313451 Eh
Sum of electronic and thermal Energies -1548.284960 Eh
Sum of electronic and thermal Enthalpies -1548.284016 Eh
Sum of electronic and thermal Free Energies -1548.377933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4196 -5.6635 1.2543 6.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1475 -179.4670 -162.6264 -15.0798 -9.2862 -3.7097

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