GENERAL INFO

Title: 000049042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1266.02082634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -3.7486 -1.0049 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5454 -135.7063 -137.6370 4.0070 0.7080 -1.4809

JOB |

Energies

Energy Value Units
SCF Done: -1266.02083734 Eh
Zero-point correction 0.407247 Eh
Thermal correction to Energy 0.432090 Eh
Thermal correction to Enthalpy 0.433034 Eh
Thermal correction to Gibbs Free Energy 0.347516 Eh
Sum of electronic and zero-point Energies -1265.613591 Eh
Sum of electronic and thermal Energies -1265.588747 Eh
Sum of electronic and thermal Enthalpies -1265.587803 Eh
Sum of electronic and thermal Free Energies -1265.673322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2304 3.7496 1.0162 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7424 -135.8719 -137.6052 -3.9330 -0.8551 -1.4236

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