GENERAL INFO

Title: 000131351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75241
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: -1126.32732826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0626 -2.0415 -2.2409 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2305 -107.3200 -118.4673 -0.6437 13.2312 -1.3530

JOB |

Energies

Energy Value Units
SCF Done: -1126.32727791 Eh
Zero-point correction 0.317073 Eh
Thermal correction to Energy 0.338233 Eh
Thermal correction to Enthalpy 0.339177 Eh
Thermal correction to Gibbs Free Energy 0.265728 Eh
Sum of electronic and zero-point Energies -1126.010205 Eh
Sum of electronic and thermal Energies -1125.989045 Eh
Sum of electronic and thermal Enthalpies -1125.988101 Eh
Sum of electronic and thermal Free Energies -1126.061550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1712 2.9391 -0.2939 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5722 -115.3509 -110.6736 -10.0903 -6.2204 -4.7467

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