GENERAL INFO

Title: 000246149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2OS
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: -897.705839213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5339 -2.1243 1.2288 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8246 -73.4571 -86.0928 -2.8133 -0.5269 1.2709

JOB |

Energies

Energy Value Units
SCF Done: -897.705837336 Eh
Zero-point correction 0.257417 Eh
Thermal correction to Energy 0.273305 Eh
Thermal correction to Enthalpy 0.274249 Eh
Thermal correction to Gibbs Free Energy 0.211401 Eh
Sum of electronic and zero-point Energies -897.448420 Eh
Sum of electronic and thermal Energies -897.432532 Eh
Sum of electronic and thermal Enthalpies -897.431588 Eh
Sum of electronic and thermal Free Energies -897.494436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5088 2.0835 -1.3260 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7520 -73.5054 -86.3707 3.7404 -0.1996 1.3333

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