GENERAL INFO

Title: 000217559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NOS
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: -1076.70002627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3478 2.3576 0.4473 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1901 -111.1392 -120.7926 -8.1506 -14.5229 -0.8791

JOB |

Energies

Energy Value Units
SCF Done: -1076.69986839 Eh
Zero-point correction 0.391507 Eh
Thermal correction to Energy 0.409801 Eh
Thermal correction to Enthalpy 0.410745 Eh
Thermal correction to Gibbs Free Energy 0.342319 Eh
Sum of electronic and zero-point Energies -1076.308361 Eh
Sum of electronic and thermal Energies -1076.290067 Eh
Sum of electronic and thermal Enthalpies -1076.289123 Eh
Sum of electronic and thermal Free Energies -1076.357550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 -2.3563 0.0006 2.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8661 -110.9673 -119.3100 9.5762 12.9081 -1.2807

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