GENERAL INFO

Title: 000164337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 5 O 12 P 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: -2139.51176434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 -2.2690 6.0770 6.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1241 -193.2154 -207.1318 15.8883 -13.8290 -6.1681

JOB |

Energies

Energy Value Units
SCF Done: -2139.51179974 Eh
Zero-point correction 0.430235 Eh
Thermal correction to Energy 0.465434 Eh
Thermal correction to Enthalpy 0.466378 Eh
Thermal correction to Gibbs Free Energy 0.359213 Eh
Sum of electronic and zero-point Energies -2139.081564 Eh
Sum of electronic and thermal Energies -2139.046366 Eh
Sum of electronic and thermal Enthalpies -2139.045422 Eh
Sum of electronic and thermal Free Energies -2139.152587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.6632 -6.1863 6.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1086 -211.5049 -209.2677 -17.6278 -14.2324 -2.6910

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