GENERAL INFO

Title: 000021728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1131.62507117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6911 -5.9622 0.2197 10.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2916 -119.9311 -128.1718 -12.2945 -9.0912 3.8723

JOB |

Energies

Energy Value Units
SCF Done: -1131.62506111 Eh
Zero-point correction 0.382031 Eh
Thermal correction to Energy 0.404577 Eh
Thermal correction to Enthalpy 0.405521 Eh
Thermal correction to Gibbs Free Energy 0.330366 Eh
Sum of electronic and zero-point Energies -1131.243030 Eh
Sum of electronic and thermal Energies -1131.220484 Eh
Sum of electronic and thermal Enthalpies -1131.219540 Eh
Sum of electronic and thermal Free Energies -1131.294695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2298 7.6407 0.6941 10.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5732 -122.6873 -128.3753 5.9127 9.4327 2.2211

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