GENERAL INFO

Title: 000175837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 5 O 14 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: -2778.37576660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4549 -5.1454 -1.7618 8.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8365 -243.0117 -207.3030 -2.4201 9.2902 5.5007

JOB |

Energies

Energy Value Units
SCF Done: -2778.37567447 Eh
Zero-point correction 0.341304 Eh
Thermal correction to Energy 0.375499 Eh
Thermal correction to Enthalpy 0.376443 Eh
Thermal correction to Gibbs Free Energy 0.275409 Eh
Sum of electronic and zero-point Energies -2778.034370 Eh
Sum of electronic and thermal Energies -2778.000175 Eh
Sum of electronic and thermal Enthalpies -2777.999231 Eh
Sum of electronic and thermal Free Energies -2778.100266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9530 -2.1366 1.8540 8.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8685 -239.7112 -202.9909 -9.4087 13.7518 5.0191

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