GENERAL INFO

Title: 000049089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 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: -1344.51599262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 2.6328 -0.3721 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1749 -147.7058 -144.6086 5.8110 -6.1859 6.3097

JOB |

Energies

Energy Value Units
SCF Done: -1344.51595262 Eh
Zero-point correction 0.462919 Eh
Thermal correction to Energy 0.489321 Eh
Thermal correction to Enthalpy 0.490265 Eh
Thermal correction to Gibbs Free Energy 0.403005 Eh
Sum of electronic and zero-point Energies -1344.053034 Eh
Sum of electronic and thermal Energies -1344.026632 Eh
Sum of electronic and thermal Enthalpies -1344.025688 Eh
Sum of electronic and thermal Free Energies -1344.112947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4605 -2.5688 1.1919 3.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4759 -144.3430 -149.5644 -2.9520 5.8249 7.2412

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