GENERAL INFO

Title: 000053566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 3 S 1
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: -1472.59824284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3257 -3.3342 0.6356 3.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5862 -152.5978 -156.0889 19.9572 -2.0683 3.4477

JOB |

Energies

Energy Value Units
SCF Done: -1472.59823991 Eh
Zero-point correction 0.443247 Eh
Thermal correction to Energy 0.469080 Eh
Thermal correction to Enthalpy 0.470024 Eh
Thermal correction to Gibbs Free Energy 0.385258 Eh
Sum of electronic and zero-point Energies -1472.154993 Eh
Sum of electronic and thermal Energies -1472.129160 Eh
Sum of electronic and thermal Enthalpies -1472.128216 Eh
Sum of electronic and thermal Free Energies -1472.212982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4579 3.3016 0.5040 3.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0317 -153.9543 -155.9291 19.7886 1.0129 -3.9801

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