GENERAL INFO

Title: 000124818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 5 O 12 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: -2590.01835374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4110 -2.9443 -12.2947 21.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0833 -206.0964 -191.9478 -10.9354 30.3555 4.5793

JOB |

Energies

Energy Value Units
SCF Done: -2590.01837478 Eh
Zero-point correction 0.327923 Eh
Thermal correction to Energy 0.359696 Eh
Thermal correction to Enthalpy 0.360640 Eh
Thermal correction to Gibbs Free Energy 0.266075 Eh
Sum of electronic and zero-point Energies -2589.690452 Eh
Sum of electronic and thermal Energies -2589.658679 Eh
Sum of electronic and thermal Enthalpies -2589.657735 Eh
Sum of electronic and thermal Free Energies -2589.752300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6996 3.8796 -9.9130 21.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0921 -204.9685 -202.2639 -3.7110 -28.3693 -7.4026

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