GENERAL INFO

Title: 000003104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2628.04751202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8680 -8.0190 3.4312 9.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5986 -193.7004 -215.0176 19.9175 7.4958 -12.5494

JOB |

Energies

Energy Value Units
SCF Done: -2628.04744233 Eh
Zero-point correction 0.334917 Eh
Thermal correction to Energy 0.367309 Eh
Thermal correction to Enthalpy 0.368253 Eh
Thermal correction to Gibbs Free Energy 0.270834 Eh
Sum of electronic and zero-point Energies -2627.712526 Eh
Sum of electronic and thermal Energies -2627.680133 Eh
Sum of electronic and thermal Enthalpies -2627.679189 Eh
Sum of electronic and thermal Free Energies -2627.776609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9261 -6.6525 5.5882 9.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2576 -206.4080 -205.0547 15.8647 -0.3568 -17.6648

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