GENERAL INFO

Title: 000225591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NOS
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: -1150.43859244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8581 0.6777 -0.1338 1.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9653 -122.5078 -122.0431 9.0155 -2.5587 0.9841

JOB |

Energies

Energy Value Units
SCF Done: -1150.43848813 Eh
Zero-point correction 0.356608 Eh
Thermal correction to Energy 0.376202 Eh
Thermal correction to Enthalpy 0.377147 Eh
Thermal correction to Gibbs Free Energy 0.304405 Eh
Sum of electronic and zero-point Energies -1150.081880 Eh
Sum of electronic and thermal Energies -1150.062286 Eh
Sum of electronic and thermal Enthalpies -1150.061342 Eh
Sum of electronic and thermal Free Energies -1150.134083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 0.5163 -0.4143 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0009 -121.7311 -123.3354 6.4894 -5.9003 1.0297

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