GENERAL INFO

Title: 000194498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 O 17 P 4
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: -3158.90362687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1141 -11.9748 1.5135 15.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5074 -259.6044 -242.7025 3.7317 9.7177 -3.4446

JOB |

Energies

Energy Value Units
SCF Done: -3158.90342029 Eh
Zero-point correction 0.321230 Eh
Thermal correction to Energy 0.355826 Eh
Thermal correction to Enthalpy 0.356771 Eh
Thermal correction to Gibbs Free Energy 0.255713 Eh
Sum of electronic and zero-point Energies -3158.582191 Eh
Sum of electronic and thermal Energies -3158.547594 Eh
Sum of electronic and thermal Enthalpies -3158.546650 Eh
Sum of electronic and thermal Free Energies -3158.647707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9485 -13.1527 2.7263 15.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0904 -253.3585 -242.3844 28.6523 7.9215 0.0053

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