GENERAL INFO

Title: 000188891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1112.40203379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 2.0127 -1.2397 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6026 -113.0732 -114.8977 -0.9843 2.2534 -0.4451

JOB |

Energies

Energy Value Units
SCF Done: -1112.40203258 Eh
Zero-point correction 0.347464 Eh
Thermal correction to Energy 0.368169 Eh
Thermal correction to Enthalpy 0.369114 Eh
Thermal correction to Gibbs Free Energy 0.295447 Eh
Sum of electronic and zero-point Energies -1112.054569 Eh
Sum of electronic and thermal Energies -1112.033863 Eh
Sum of electronic and thermal Enthalpies -1112.032919 Eh
Sum of electronic and thermal Free Energies -1112.106586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 2.1745 0.9073 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3923 -112.7295 -115.4566 0.5341 1.6872 -0.0911

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