GENERAL INFO

Title: 000093709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 5 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: -1451.98862983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3588 0.2369 -5.5092 5.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3655 -147.6763 -158.3013 -0.8798 1.7831 -1.6735

JOB |

Energies

Energy Value Units
SCF Done: -1451.98868302 Eh
Zero-point correction 0.390276 Eh
Thermal correction to Energy 0.415575 Eh
Thermal correction to Enthalpy 0.416519 Eh
Thermal correction to Gibbs Free Energy 0.332366 Eh
Sum of electronic and zero-point Energies -1451.598407 Eh
Sum of electronic and thermal Energies -1451.573108 Eh
Sum of electronic and thermal Enthalpies -1451.572164 Eh
Sum of electronic and thermal Free Energies -1451.656317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4877 3.2435 -4.3881 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8663 -149.3784 -156.7478 -3.1047 -0.9800 4.4367

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