GENERAL INFO

Title: 000161376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 3 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: -2555.79150517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1429 -0.0528 -4.7907 5.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5902 -174.5550 -205.9965 28.8456 5.9205 -11.0202

JOB |

Energies

Energy Value Units
SCF Done: -2555.79150227 Eh
Zero-point correction 0.321776 Eh
Thermal correction to Energy 0.353460 Eh
Thermal correction to Enthalpy 0.354404 Eh
Thermal correction to Gibbs Free Energy 0.258095 Eh
Sum of electronic and zero-point Energies -2555.469726 Eh
Sum of electronic and thermal Energies -2555.438042 Eh
Sum of electronic and thermal Enthalpies -2555.437098 Eh
Sum of electronic and thermal Free Energies -2555.533407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1136 2.8404 1.6009 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4956 -207.3700 -173.7374 12.5244 9.8520 -27.2544

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