GENERAL INFO

Title: 000134343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 3 S 1
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: -1126.32509375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 -1.7454 1.6751 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7019 -105.9545 -118.2724 3.9537 -1.3852 8.2388

JOB |

Energies

Energy Value Units
SCF Done: -1126.32499863 Eh
Zero-point correction 0.316410 Eh
Thermal correction to Energy 0.338111 Eh
Thermal correction to Enthalpy 0.339055 Eh
Thermal correction to Gibbs Free Energy 0.261901 Eh
Sum of electronic and zero-point Energies -1126.008589 Eh
Sum of electronic and thermal Energies -1125.986888 Eh
Sum of electronic and thermal Enthalpies -1125.985944 Eh
Sum of electronic and thermal Free Energies -1126.063097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3435 -1.8899 -1.5097 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6191 -119.9412 -104.1821 2.2272 3.4201 -6.2981

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