GENERAL INFO

Title: 000186034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.02903766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0335 3.4179 0.9871 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0396 -102.9459 -119.7152 15.4591 -3.2606 11.1868

JOB |

Energies

Energy Value Units
SCF Done: -1169.02896726 Eh
Zero-point correction 0.384533 Eh
Thermal correction to Energy 0.406153 Eh
Thermal correction to Enthalpy 0.407097 Eh
Thermal correction to Gibbs Free Energy 0.333544 Eh
Sum of electronic and zero-point Energies -1168.644434 Eh
Sum of electronic and thermal Energies -1168.622814 Eh
Sum of electronic and thermal Enthalpies -1168.621870 Eh
Sum of electronic and thermal Free Energies -1168.695423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8289 3.4334 -0.1268 5.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8074 -98.6812 -124.2590 13.8319 -5.1572 5.9294

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