GENERAL INFO

Title: 000221386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NOS
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: -1150.45390582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9360 -1.8694 -1.6343 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2711 -123.6674 -118.9973 2.3853 2.0359 -3.6901

JOB |

Energies

Energy Value Units
SCF Done: -1150.45384219 Eh
Zero-point correction 0.356777 Eh
Thermal correction to Energy 0.376157 Eh
Thermal correction to Enthalpy 0.377101 Eh
Thermal correction to Gibbs Free Energy 0.306607 Eh
Sum of electronic and zero-point Energies -1150.097065 Eh
Sum of electronic and thermal Energies -1150.077685 Eh
Sum of electronic and thermal Enthalpies -1150.076741 Eh
Sum of electronic and thermal Free Energies -1150.147236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 -1.8464 1.7284 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9133 -123.0460 -119.5499 -2.3949 3.0243 3.8554

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