GENERAL INFO

Title: 000026115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -1334.97180978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1271 -1.0357 -4.4658 4.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0379 -137.4617 -129.7169 2.9202 8.1976 10.3872

JOB |

Energies

Energy Value Units
SCF Done: -1334.97171935 Eh
Zero-point correction 0.370841 Eh
Thermal correction to Energy 0.394381 Eh
Thermal correction to Enthalpy 0.395325 Eh
Thermal correction to Gibbs Free Energy 0.316056 Eh
Sum of electronic and zero-point Energies -1334.600878 Eh
Sum of electronic and thermal Energies -1334.577339 Eh
Sum of electronic and thermal Enthalpies -1334.576394 Eh
Sum of electronic and thermal Free Energies -1334.655663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1828 -2.9639 -3.2935 4.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2781 -126.3926 -137.2252 1.7332 -0.0541 11.3896

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