GENERAL INFO

Title: 000064278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -1792.12739089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 2.4923 0.1890 2.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5767 -162.0142 -155.3002 11.3336 -0.2073 -2.5133

JOB |

Energies

Energy Value Units
SCF Done: -1792.12712236 Eh
Zero-point correction 0.401788 Eh
Thermal correction to Energy 0.425516 Eh
Thermal correction to Enthalpy 0.426460 Eh
Thermal correction to Gibbs Free Energy 0.346143 Eh
Sum of electronic and zero-point Energies -1791.725334 Eh
Sum of electronic and thermal Energies -1791.701607 Eh
Sum of electronic and thermal Enthalpies -1791.700663 Eh
Sum of electronic and thermal Free Energies -1791.780980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3587 2.2981 0.0926 2.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1606 -157.7650 -154.5009 -12.6607 -1.8875 2.6614

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