GENERAL INFO

Title: 000122637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -2739.06746963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 6.3660 3.0555 7.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7000 -246.2326 -210.2374 1.3863 12.7221 -9.2477

JOB |

Energies

Energy Value Units
SCF Done: -2739.06696066 Eh
Zero-point correction 0.309490 Eh
Thermal correction to Energy 0.342841 Eh
Thermal correction to Enthalpy 0.343785 Eh
Thermal correction to Gibbs Free Energy 0.242851 Eh
Sum of electronic and zero-point Energies -2738.757471 Eh
Sum of electronic and thermal Energies -2738.724119 Eh
Sum of electronic and thermal Enthalpies -2738.723175 Eh
Sum of electronic and thermal Free Energies -2738.824110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4654 6.6694 -2.4158 7.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8460 -241.9676 -208.3812 -14.5948 14.8653 3.3601

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