GENERAL INFO

Title: 000178597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 3 O 3 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: -1673.27460171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1450 4.3064 1.5727 11.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0018 -135.3244 -147.3589 -7.6612 -0.4056 -3.2321

JOB |

Energies

Energy Value Units
SCF Done: -1673.27455355 Eh
Zero-point correction 0.331615 Eh
Thermal correction to Energy 0.354232 Eh
Thermal correction to Enthalpy 0.355177 Eh
Thermal correction to Gibbs Free Energy 0.275465 Eh
Sum of electronic and zero-point Energies -1672.942938 Eh
Sum of electronic and thermal Energies -1672.920321 Eh
Sum of electronic and thermal Enthalpies -1672.919377 Eh
Sum of electronic and thermal Free Energies -1672.999088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4033 2.5826 -3.0067 11.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5483 -132.7920 -148.7592 2.3865 -4.1403 0.0321

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