GENERAL INFO

Title: 000127692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66578
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: -2555.76904581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5575 -0.0961 3.0557 3.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5005 -203.3045 -200.7342 -38.8782 23.1156 3.2602

JOB |

Energies

Energy Value Units
SCF Done: -2555.76894712 Eh
Zero-point correction 0.320523 Eh
Thermal correction to Energy 0.352488 Eh
Thermal correction to Enthalpy 0.353433 Eh
Thermal correction to Gibbs Free Energy 0.256734 Eh
Sum of electronic and zero-point Energies -2555.448424 Eh
Sum of electronic and thermal Energies -2555.416459 Eh
Sum of electronic and thermal Enthalpies -2555.415515 Eh
Sum of electronic and thermal Free Energies -2555.512213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6020 -0.2106 -3.0116 3.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9249 -201.4291 -200.2251 41.5835 22.0406 -2.6582

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