GENERAL INFO

Title: 000198301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 O 4 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: -1696.78206193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1365 -1.1402 -0.9545 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8769 -132.6367 -154.8748 -7.9924 1.3103 1.8008

JOB |

Energies

Energy Value Units
SCF Done: -1696.78204461 Eh
Zero-point correction 0.378689 Eh
Thermal correction to Energy 0.406183 Eh
Thermal correction to Enthalpy 0.407128 Eh
Thermal correction to Gibbs Free Energy 0.316335 Eh
Sum of electronic and zero-point Energies -1696.403356 Eh
Sum of electronic and thermal Energies -1696.375861 Eh
Sum of electronic and thermal Enthalpies -1696.374917 Eh
Sum of electronic and thermal Free Energies -1696.465710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0105 -1.4176 -0.8538 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7466 -133.9507 -154.9861 -6.6829 1.6967 0.8736

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