GENERAL INFO

Title: 000009953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1354.69124604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 5.6057 -1.7805 6.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5176 -153.9637 -138.2355 13.7379 2.9792 2.7862

JOB |

Energies

Energy Value Units
SCF Done: -1354.69098875 Eh
Zero-point correction 0.358357 Eh
Thermal correction to Energy 0.379263 Eh
Thermal correction to Enthalpy 0.380207 Eh
Thermal correction to Gibbs Free Energy 0.307355 Eh
Sum of electronic and zero-point Energies -1354.332632 Eh
Sum of electronic and thermal Energies -1354.311726 Eh
Sum of electronic and thermal Enthalpies -1354.310782 Eh
Sum of electronic and thermal Free Energies -1354.383634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7843 -5.1104 2.8774 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6994 -151.5172 -140.5971 -14.2863 1.0657 5.7635

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