GENERAL INFO

Title: 000038833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1491.60369843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5033 0.8920 1.5526 2.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2795 -110.2764 -118.5866 0.6141 -9.5052 5.3863

JOB |

Energies

Energy Value Units
SCF Done: -1491.60364307 Eh
Zero-point correction 0.370574 Eh
Thermal correction to Energy 0.394239 Eh
Thermal correction to Enthalpy 0.395184 Eh
Thermal correction to Gibbs Free Energy 0.315387 Eh
Sum of electronic and zero-point Energies -1491.233069 Eh
Sum of electronic and thermal Energies -1491.209404 Eh
Sum of electronic and thermal Enthalpies -1491.208460 Eh
Sum of electronic and thermal Free Energies -1491.288256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7017 -1.0087 0.1393 2.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5854 -108.3897 -121.5720 3.0650 7.2101 -2.0295

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