GENERAL INFO

Title: 000155808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 14 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: -2591.61163106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1051 1.7362 2.8606 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3250 -205.1072 -197.2714 -24.9593 21.9199 0.8078

JOB |

Energies

Energy Value Units
SCF Done: -2591.61147153 Eh
Zero-point correction 0.295501 Eh
Thermal correction to Energy 0.326979 Eh
Thermal correction to Enthalpy 0.327923 Eh
Thermal correction to Gibbs Free Energy 0.232424 Eh
Sum of electronic and zero-point Energies -2591.315971 Eh
Sum of electronic and thermal Energies -2591.284492 Eh
Sum of electronic and thermal Enthalpies -2591.283548 Eh
Sum of electronic and thermal Free Energies -2591.379048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0356 1.7127 -2.9940 6.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9462 -202.5292 -197.8959 27.2264 21.5329 -0.3001

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