GENERAL INFO

Title: 000064277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 4 S 2
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: -1752.88052780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7980 -4.0512 -0.0873 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5429 -158.6554 -150.8493 -13.0466 -1.0541 1.0150

JOB |

Energies

Energy Value Units
SCF Done: -1752.88003105 Eh
Zero-point correction 0.374030 Eh
Thermal correction to Energy 0.396266 Eh
Thermal correction to Enthalpy 0.397211 Eh
Thermal correction to Gibbs Free Energy 0.322126 Eh
Sum of electronic and zero-point Energies -1752.506001 Eh
Sum of electronic and thermal Energies -1752.483765 Eh
Sum of electronic and thermal Enthalpies -1752.482821 Eh
Sum of electronic and thermal Free Energies -1752.557905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0771 3.5000 0.9258 7.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1156 -155.7774 -150.7882 -12.2763 -0.3687 -3.9293

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