GENERAL INFO

Title: 000220012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NS
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: -999.168009021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6271 -1.1058 0.5202 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3623 -111.6763 -100.8184 5.6890 3.0225 -2.4020

JOB |

Energies

Energy Value Units
SCF Done: -999.167981811 Eh
Zero-point correction 0.338898 Eh
Thermal correction to Energy 0.357171 Eh
Thermal correction to Enthalpy 0.358115 Eh
Thermal correction to Gibbs Free Energy 0.287678 Eh
Sum of electronic and zero-point Energies -998.829084 Eh
Sum of electronic and thermal Energies -998.810811 Eh
Sum of electronic and thermal Enthalpies -998.809866 Eh
Sum of electronic and thermal Free Energies -998.880304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 0.8951 0.8239 1.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8363 -111.7899 -100.4596 6.6493 -0.8745 -1.0243

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