GENERAL INFO

Title: 000126481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 2 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.205920253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4097 -3.2762 -0.6356 11.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7997 -79.4173 -70.3659 5.8841 -1.6480 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -899.205878438 Eh
Zero-point correction 0.290038 Eh
Thermal correction to Energy 0.306791 Eh
Thermal correction to Enthalpy 0.307736 Eh
Thermal correction to Gibbs Free Energy 0.242248 Eh
Sum of electronic and zero-point Energies -898.915841 Eh
Sum of electronic and thermal Energies -898.899087 Eh
Sum of electronic and thermal Enthalpies -898.898143 Eh
Sum of electronic and thermal Free Energies -898.963631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7800 2.9178 -0.1898 13.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2063 -77.2937 -70.7158 -7.5798 1.3089 1.5059

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