GENERAL INFO

Title: 000152299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 4 O 8 P 2 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: -2446.51697899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9087 -1.4056 6.9541 10.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9991 -133.5518 -160.8902 -6.3039 -18.8603 -22.7599

JOB |

Energies

Energy Value Units
SCF Done: -2446.51684752 Eh
Zero-point correction 0.385017 Eh
Thermal correction to Energy 0.417433 Eh
Thermal correction to Enthalpy 0.418377 Eh
Thermal correction to Gibbs Free Energy 0.318004 Eh
Sum of electronic and zero-point Energies -2446.131830 Eh
Sum of electronic and thermal Energies -2446.099415 Eh
Sum of electronic and thermal Enthalpies -2446.098470 Eh
Sum of electronic and thermal Free Energies -2446.198843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2033 7.2348 6.1846 10.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5815 -138.8296 -176.0041 -8.7075 -5.8563 -15.1671

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