GENERAL INFO

Title: 000259077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NS
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: -806.505088696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 -1.4584 -0.4583 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8050 -77.8214 -75.7881 3.1567 4.1176 -1.2764

JOB |

Energies

Energy Value Units
SCF Done: -806.505112647 Eh
Zero-point correction 0.266883 Eh
Thermal correction to Energy 0.280071 Eh
Thermal correction to Enthalpy 0.281015 Eh
Thermal correction to Gibbs Free Energy 0.226787 Eh
Sum of electronic and zero-point Energies -806.238229 Eh
Sum of electronic and thermal Energies -806.225041 Eh
Sum of electronic and thermal Enthalpies -806.224097 Eh
Sum of electronic and thermal Free Energies -806.278325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9668 1.6204 0.1347 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5297 -78.3939 -75.3306 -3.5388 -3.2220 -0.8415

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