GENERAL INFO

Title: 000178594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 1 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: -1468.96759853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0952 -3.7558 1.2735 4.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4820 -124.6100 -133.2815 -3.8808 -2.4812 -0.5399

JOB |

Energies

Energy Value Units
SCF Done: -1468.96742754 Eh
Zero-point correction 0.329900 Eh
Thermal correction to Energy 0.349106 Eh
Thermal correction to Enthalpy 0.350050 Eh
Thermal correction to Gibbs Free Energy 0.278981 Eh
Sum of electronic and zero-point Energies -1468.637528 Eh
Sum of electronic and thermal Energies -1468.618322 Eh
Sum of electronic and thermal Enthalpies -1468.617378 Eh
Sum of electronic and thermal Free Energies -1468.688446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0784 3.4027 -2.0563 4.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5230 -124.5927 -132.6200 5.1896 2.8785 -1.7340

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