GENERAL INFO

Title: 000047766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 4 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: -1431.21257027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -0.2931 -0.1608 1.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9188 -134.8417 -144.4712 -1.4934 -2.1367 -2.8881

JOB |

Energies

Energy Value Units
SCF Done: -1431.21257773 Eh
Zero-point correction 0.383592 Eh
Thermal correction to Energy 0.409264 Eh
Thermal correction to Enthalpy 0.410208 Eh
Thermal correction to Gibbs Free Energy 0.325750 Eh
Sum of electronic and zero-point Energies -1430.828986 Eh
Sum of electronic and thermal Energies -1430.803314 Eh
Sum of electronic and thermal Enthalpies -1430.802369 Eh
Sum of electronic and thermal Free Energies -1430.886828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 0.5771 -0.2118 1.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4585 -135.8981 -144.3901 -0.9892 0.3747 3.6710

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