GENERAL INFO

Title: 000188890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117453
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: -1151.64887669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 2.5517 -2.0090 3.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7621 -124.9464 -120.9676 -1.1546 5.6692 0.9445

JOB |

Energies

Energy Value Units
SCF Done: -1151.64887031 Eh
Zero-point correction 0.376655 Eh
Thermal correction to Energy 0.398563 Eh
Thermal correction to Enthalpy 0.399507 Eh
Thermal correction to Gibbs Free Energy 0.322455 Eh
Sum of electronic and zero-point Energies -1151.272216 Eh
Sum of electronic and thermal Energies -1151.250307 Eh
Sum of electronic and thermal Enthalpies -1151.249363 Eh
Sum of electronic and thermal Free Energies -1151.326416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 -2.3242 -2.2583 3.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6104 -124.1552 -121.2843 -0.0603 -5.1262 -0.9934

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