GENERAL INFO

Title: 000210389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122347
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: -1701.15334945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5066 1.5307 -3.2183 5.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9090 -138.4789 -145.9162 1.8341 -22.2598 -5.2749

JOB |

Energies

Energy Value Units
SCF Done: -1701.15323638 Eh
Zero-point correction 0.419940 Eh
Thermal correction to Energy 0.446126 Eh
Thermal correction to Enthalpy 0.447070 Eh
Thermal correction to Gibbs Free Energy 0.359965 Eh
Sum of electronic and zero-point Energies -1700.733296 Eh
Sum of electronic and thermal Energies -1700.707110 Eh
Sum of electronic and thermal Enthalpies -1700.706166 Eh
Sum of electronic and thermal Free Energies -1700.793271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7438 -2.8928 1.4581 5.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0693 -132.3958 -147.9903 -11.0381 15.0022 1.2025

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