GENERAL INFO

Title: 000176265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 S 1
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: -1076.45790953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 0.1613 -0.7882 0.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0234 -115.1865 -114.8715 -0.7394 -0.5607 -0.9880

JOB |

Energies

Energy Value Units
SCF Done: -1076.45795374 Eh
Zero-point correction 0.376760 Eh
Thermal correction to Energy 0.394319 Eh
Thermal correction to Enthalpy 0.395263 Eh
Thermal correction to Gibbs Free Energy 0.332045 Eh
Sum of electronic and zero-point Energies -1076.081194 Eh
Sum of electronic and thermal Energies -1076.063635 Eh
Sum of electronic and thermal Enthalpies -1076.062691 Eh
Sum of electronic and thermal Free Energies -1076.125909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2783 0.1771 0.7990 0.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1368 -115.1892 -114.6067 -0.1548 -0.6678 0.7817

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