GENERAL INFO

Title: 000084389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55628
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: -2739.11692647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5562 10.5489 5.7325 13.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2332 -229.5923 -222.3598 11.7242 1.6429 -11.3059

JOB |

Energies

Energy Value Units
SCF Done: -2739.11696711 Eh
Zero-point correction 0.315101 Eh
Thermal correction to Energy 0.347443 Eh
Thermal correction to Enthalpy 0.348387 Eh
Thermal correction to Gibbs Free Energy 0.251927 Eh
Sum of electronic and zero-point Energies -2738.801866 Eh
Sum of electronic and thermal Energies -2738.769524 Eh
Sum of electronic and thermal Enthalpies -2738.768580 Eh
Sum of electronic and thermal Free Energies -2738.865040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0059 6.3774 3.6396 13.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1215 -236.3591 -217.1623 -13.5354 -2.8523 -7.0997

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