GENERAL INFO

Title: 000198138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 2 P 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: -1412.72352007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2707 -1.8397 -0.2533 4.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0080 -119.3228 -118.5965 -10.2698 -0.2005 -0.4876

JOB |

Energies

Energy Value Units
SCF Done: -1412.72349844 Eh
Zero-point correction 0.301845 Eh
Thermal correction to Energy 0.322519 Eh
Thermal correction to Enthalpy 0.323463 Eh
Thermal correction to Gibbs Free Energy 0.249737 Eh
Sum of electronic and zero-point Energies -1412.421653 Eh
Sum of electronic and thermal Energies -1412.400979 Eh
Sum of electronic and thermal Enthalpies -1412.400035 Eh
Sum of electronic and thermal Free Energies -1412.473762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2409 1.3507 1.3725 4.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9168 -117.6722 -120.8916 -5.2485 -6.9691 0.0187

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