GENERAL INFO

Title: 000115311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 O 13 P 3
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: -2703.20421965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3072 -4.7986 -8.1243 9.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1751 -207.0894 -237.1605 -20.5473 -7.4884 -20.6139

JOB |

Energies

Energy Value Units
SCF Done: -2703.20418959 Eh
Zero-point correction 0.338517 Eh
Thermal correction to Energy 0.372430 Eh
Thermal correction to Enthalpy 0.373374 Eh
Thermal correction to Gibbs Free Energy 0.273913 Eh
Sum of electronic and zero-point Energies -2702.865672 Eh
Sum of electronic and thermal Energies -2702.831760 Eh
Sum of electronic and thermal Enthalpies -2702.830816 Eh
Sum of electronic and thermal Free Energies -2702.930277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6075 4.5380 7.5575 9.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3350 -192.9893 -221.1482 22.0498 17.0530 -3.5790

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