GENERAL INFO

Title: 000064343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 O 3 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: -1716.98932208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 -2.4294 -1.6247 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9665 -146.0996 -154.8974 -6.2460 -15.4001 -3.3613

JOB |

Energies

Energy Value Units
SCF Done: -1716.98915873 Eh
Zero-point correction 0.397806 Eh
Thermal correction to Energy 0.419584 Eh
Thermal correction to Enthalpy 0.420528 Eh
Thermal correction to Gibbs Free Energy 0.346389 Eh
Sum of electronic and zero-point Energies -1716.591352 Eh
Sum of electronic and thermal Energies -1716.569575 Eh
Sum of electronic and thermal Enthalpies -1716.568631 Eh
Sum of electronic and thermal Free Energies -1716.642770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 2.7150 1.0102 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7602 -147.4607 -151.2066 7.8777 12.9177 -3.7262

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