GENERAL INFO

Title: 000160714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101940
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: -1341.14051537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0074 0.4640 -2.6667 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0397 -137.4409 -141.8388 -6.5640 -0.4905 -0.6136

JOB |

Energies

Energy Value Units
SCF Done: -1341.14049526 Eh
Zero-point correction 0.412279 Eh
Thermal correction to Energy 0.436928 Eh
Thermal correction to Enthalpy 0.437872 Eh
Thermal correction to Gibbs Free Energy 0.353151 Eh
Sum of electronic and zero-point Energies -1340.728216 Eh
Sum of electronic and thermal Energies -1340.703567 Eh
Sum of electronic and thermal Enthalpies -1340.702623 Eh
Sum of electronic and thermal Free Energies -1340.787344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1877 0.5112 -2.4396 4.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6178 -138.7701 -139.9562 -5.9099 -1.9443 2.4129

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