GENERAL INFO

Title: 000016653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -880.485638629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4584 -1.2246 0.5235 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0363 -84.1799 -80.3041 1.0033 2.8108 0.0752

JOB |

Energies

Energy Value Units
SCF Done: -880.485596418 Eh
Zero-point correction 0.250396 Eh
Thermal correction to Energy 0.263836 Eh
Thermal correction to Enthalpy 0.264780 Eh
Thermal correction to Gibbs Free Energy 0.209307 Eh
Sum of electronic and zero-point Energies -880.235200 Eh
Sum of electronic and thermal Energies -880.221761 Eh
Sum of electronic and thermal Enthalpies -880.220817 Eh
Sum of electronic and thermal Free Energies -880.276290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4191 -1.3117 0.4983 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6120 -84.7493 -80.4926 0.8514 2.7747 0.1530

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