GENERAL INFO

Title: 000091765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3 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: -1341.15078893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0910 -4.3206 -1.2426 4.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7085 -147.0907 -141.4319 2.7419 -10.0018 -6.3147

JOB |

Energies

Energy Value Units
SCF Done: -1341.15061305 Eh
Zero-point correction 0.411304 Eh
Thermal correction to Energy 0.435403 Eh
Thermal correction to Enthalpy 0.436347 Eh
Thermal correction to Gibbs Free Energy 0.353620 Eh
Sum of electronic and zero-point Energies -1340.739310 Eh
Sum of electronic and thermal Energies -1340.715210 Eh
Sum of electronic and thermal Enthalpies -1340.714266 Eh
Sum of electronic and thermal Free Energies -1340.796993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0540 -4.2908 -1.3717 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9613 -146.0942 -141.1433 4.2300 -10.0649 -6.3007

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