GENERAL INFO

Title: 000215096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2OS
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: -935.757117847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 0.6221 0.4909 1.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1459 -84.2221 -90.0873 6.6653 3.8486 -0.5248

JOB |

Energies

Energy Value Units
SCF Done: -935.757117171 Eh
Zero-point correction 0.261698 Eh
Thermal correction to Energy 0.277683 Eh
Thermal correction to Enthalpy 0.278627 Eh
Thermal correction to Gibbs Free Energy 0.218164 Eh
Sum of electronic and zero-point Energies -935.495420 Eh
Sum of electronic and thermal Energies -935.479434 Eh
Sum of electronic and thermal Enthalpies -935.478490 Eh
Sum of electronic and thermal Free Energies -935.538953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7558 -0.6126 -0.4674 1.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1793 -85.4393 -90.0215 -6.7538 -3.4628 -1.2155

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