GENERAL INFO

Title: 000036735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 6 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: -2719.25665188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7373 -8.3341 -0.2578 9.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7391 -208.1178 -208.5546 36.0844 21.0064 4.9227

JOB |

Energies

Energy Value Units
SCF Done: -2719.25664777 Eh
Zero-point correction 0.328553 Eh
Thermal correction to Energy 0.361502 Eh
Thermal correction to Enthalpy 0.362446 Eh
Thermal correction to Gibbs Free Energy 0.265326 Eh
Sum of electronic and zero-point Energies -2718.928095 Eh
Sum of electronic and thermal Energies -2718.895146 Eh
Sum of electronic and thermal Enthalpies -2718.894202 Eh
Sum of electronic and thermal Free Energies -2718.991322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4642 8.3766 -1.1454 9.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3011 -205.0684 -209.1411 38.2621 -24.9576 -4.1689

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