GENERAL INFO

Title: 000022931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.873928092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -3.3109 0.0012 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
94.5540 -75.1131 -74.5712 0.2211 11.4986 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -902.873814895 Eh
Zero-point correction 0.358707 Eh
Thermal correction to Energy 0.376341 Eh
Thermal correction to Enthalpy 0.377285 Eh
Thermal correction to Gibbs Free Energy 0.311670 Eh
Sum of electronic and zero-point Energies -902.515108 Eh
Sum of electronic and thermal Energies -902.497474 Eh
Sum of electronic and thermal Enthalpies -902.496529 Eh
Sum of electronic and thermal Free Energies -902.562145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.5421 -0.0036 2.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
95.3316 -75.5830 -75.3494 0.0010 -0.0566 -0.0004

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