GENERAL INFO

Title: 000208206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1846.90933340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2384 0.5304 1.3131 2.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0812 -163.8894 -164.7439 -21.7428 -4.8750 -10.1229

JOB |

Energies

Energy Value Units
SCF Done: -1846.90927122 Eh
Zero-point correction 0.374888 Eh
Thermal correction to Energy 0.403003 Eh
Thermal correction to Enthalpy 0.403947 Eh
Thermal correction to Gibbs Free Energy 0.310964 Eh
Sum of electronic and zero-point Energies -1846.534383 Eh
Sum of electronic and thermal Energies -1846.506269 Eh
Sum of electronic and thermal Enthalpies -1846.505324 Eh
Sum of electronic and thermal Free Energies -1846.598307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2553 0.0677 1.3893 2.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7699 -155.9130 -171.4552 -18.5868 12.1889 6.2602

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