GENERAL INFO

Title: 000065103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -2663.98557394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4549 -8.4755 0.6466 11.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5583 -230.3207 -207.4303 12.3857 -17.3236 6.2534

JOB |

Energies

Energy Value Units
SCF Done: -2663.98544396 Eh
Zero-point correction 0.310537 Eh
Thermal correction to Energy 0.341111 Eh
Thermal correction to Enthalpy 0.342056 Eh
Thermal correction to Gibbs Free Energy 0.250362 Eh
Sum of electronic and zero-point Energies -2663.674907 Eh
Sum of electronic and thermal Energies -2663.644333 Eh
Sum of electronic and thermal Enthalpies -2663.643388 Eh
Sum of electronic and thermal Free Energies -2663.735082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2733 0.7311 -0.4320 11.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4452 -228.8495 -203.4468 -21.9822 12.7023 -10.6309

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