GENERAL INFO

Title: 000128699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 6 P 1
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: -1455.58391418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4763 -1.7863 -3.3135 13.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5379 -130.0938 -130.4112 7.3222 -11.4488 -11.5439

JOB |

Energies

Energy Value Units
SCF Done: -1455.58392858 Eh
Zero-point correction 0.283866 Eh
Thermal correction to Energy 0.306248 Eh
Thermal correction to Enthalpy 0.307192 Eh
Thermal correction to Gibbs Free Energy 0.232627 Eh
Sum of electronic and zero-point Energies -1455.300062 Eh
Sum of electronic and thermal Energies -1455.277681 Eh
Sum of electronic and thermal Enthalpies -1455.276737 Eh
Sum of electronic and thermal Free Energies -1455.351302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5310 -1.7873 3.0815 13.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0490 -131.1162 -129.7531 -4.0880 -11.6162 12.1870

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