GENERAL INFO

Title: 000005354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 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: -1309.82352014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 1.4294 -0.0441 1.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5485 -144.9456 -148.9398 8.9495 -2.2667 1.8157

JOB |

Energies

Energy Value Units
SCF Done: -1309.82341735 Eh
Zero-point correction 0.507890 Eh
Thermal correction to Energy 0.535019 Eh
Thermal correction to Enthalpy 0.535963 Eh
Thermal correction to Gibbs Free Energy 0.446459 Eh
Sum of electronic and zero-point Energies -1309.315527 Eh
Sum of electronic and thermal Energies -1309.288398 Eh
Sum of electronic and thermal Enthalpies -1309.287454 Eh
Sum of electronic and thermal Free Energies -1309.376958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3284 1.4247 -0.0865 1.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4741 -145.6617 -148.5649 -9.0189 -1.4039 -2.1353

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