GENERAL INFO

Title: 000039110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1316.76121071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 1.8814 -2.3207 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1647 -105.3292 -128.5579 -18.4615 -2.3865 -10.3573

JOB |

Energies

Energy Value Units
SCF Done: -1316.76110562 Eh
Zero-point correction 0.348725 Eh
Thermal correction to Energy 0.373139 Eh
Thermal correction to Enthalpy 0.374083 Eh
Thermal correction to Gibbs Free Energy 0.288631 Eh
Sum of electronic and zero-point Energies -1316.412381 Eh
Sum of electronic and thermal Energies -1316.387966 Eh
Sum of electronic and thermal Enthalpies -1316.387022 Eh
Sum of electronic and thermal Free Energies -1316.472475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 1.6189 2.4769 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7797 -124.5303 -127.0677 19.8526 4.3729 11.0378

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