GENERAL INFO

Title: 000208170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 O 5 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: -1771.99331180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9446 0.7581 0.0343 1.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3558 -154.5153 -167.3832 -9.8600 -8.5468 8.8994

JOB |

Energies

Energy Value Units
SCF Done: -1771.99329777 Eh
Zero-point correction 0.389148 Eh
Thermal correction to Energy 0.415825 Eh
Thermal correction to Enthalpy 0.416769 Eh
Thermal correction to Gibbs Free Energy 0.326379 Eh
Sum of electronic and zero-point Energies -1771.604150 Eh
Sum of electronic and thermal Energies -1771.577473 Eh
Sum of electronic and thermal Enthalpies -1771.576529 Eh
Sum of electronic and thermal Free Energies -1771.666918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9463 0.7096 0.2646 1.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2529 -160.5666 -161.1226 -6.9523 -12.0416 10.9483

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