GENERAL INFO

Title: 000126152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1151.62023038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2348 0.3743 -1.2830 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8339 -124.1025 -125.9720 -0.4495 -7.4827 3.3286

JOB |

Energies

Energy Value Units
SCF Done: -1151.62018814 Eh
Zero-point correction 0.377213 Eh
Thermal correction to Energy 0.398172 Eh
Thermal correction to Enthalpy 0.399116 Eh
Thermal correction to Gibbs Free Energy 0.324599 Eh
Sum of electronic and zero-point Energies -1151.242975 Eh
Sum of electronic and thermal Energies -1151.222016 Eh
Sum of electronic and thermal Enthalpies -1151.221072 Eh
Sum of electronic and thermal Free Energies -1151.295589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3590 0.2986 -1.2751 1.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1969 -123.0521 -125.3649 4.5356 -8.6112 1.2786

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