GENERAL INFO

Title: 000233344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2OS
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: -1206.87752890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7057 2.2181 1.1774 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6977 -118.3170 -133.2109 5.4963 -4.2171 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -1206.87756211 Eh
Zero-point correction 0.394316 Eh
Thermal correction to Energy 0.416041 Eh
Thermal correction to Enthalpy 0.416985 Eh
Thermal correction to Gibbs Free Energy 0.340869 Eh
Sum of electronic and zero-point Energies -1206.483246 Eh
Sum of electronic and thermal Energies -1206.461521 Eh
Sum of electronic and thermal Enthalpies -1206.460577 Eh
Sum of electronic and thermal Free Energies -1206.536693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 2.4176 -0.7147 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4283 -119.1780 -132.2665 -5.3945 -4.8326 3.4942

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