GENERAL INFO

Title: 000299702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187852
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: -999.195998226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3792 0.3205 3.9631 4.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0530 -105.2615 -112.3148 -1.3089 -15.8237 -0.6163

JOB |

Energies

Energy Value Units
SCF Done: -999.196014395 Eh
Zero-point correction 0.343833 Eh
Thermal correction to Energy 0.360226 Eh
Thermal correction to Enthalpy 0.361170 Eh
Thermal correction to Gibbs Free Energy 0.296962 Eh
Sum of electronic and zero-point Energies -998.852182 Eh
Sum of electronic and thermal Energies -998.835789 Eh
Sum of electronic and thermal Enthalpies -998.834844 Eh
Sum of electronic and thermal Free Energies -998.899052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8139 -3.6806 0.0661 4.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9067 -107.0188 -105.2222 -13.4798 0.5219 0.4816

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