GENERAL INFO

Title: 000156267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 1 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: -1204.50373741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1248 0.5838 -4.2264 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1333 -133.1126 -133.1689 -16.4097 17.9787 4.1770

JOB |

Energies

Energy Value Units
SCF Done: -1204.50370345 Eh
Zero-point correction 0.348085 Eh
Thermal correction to Energy 0.369363 Eh
Thermal correction to Enthalpy 0.370307 Eh
Thermal correction to Gibbs Free Energy 0.293466 Eh
Sum of electronic and zero-point Energies -1204.155618 Eh
Sum of electronic and thermal Energies -1204.134340 Eh
Sum of electronic and thermal Enthalpies -1204.133396 Eh
Sum of electronic and thermal Free Energies -1204.210237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 3.7028 1.6534 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6000 -131.2919 -129.7340 24.8782 -4.2195 2.4683

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