GENERAL INFO

Title: 000210346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 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: -1701.13925519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5635 -1.8679 -3.2321 5.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1980 -137.2005 -145.6051 0.3152 21.1232 5.6614

JOB |

Energies

Energy Value Units
SCF Done: -1701.13914229 Eh
Zero-point correction 0.421120 Eh
Thermal correction to Energy 0.447186 Eh
Thermal correction to Enthalpy 0.448130 Eh
Thermal correction to Gibbs Free Energy 0.360040 Eh
Sum of electronic and zero-point Energies -1700.718022 Eh
Sum of electronic and thermal Energies -1700.691956 Eh
Sum of electronic and thermal Enthalpies -1700.691012 Eh
Sum of electronic and thermal Free Energies -1700.779102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7322 -3.3040 1.1993 5.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5410 -132.1328 -147.2713 -10.1109 14.9451 1.9221

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