GENERAL INFO

Title: 000193604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 8 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: -1604.69942814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7817 4.5909 1.0161 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5012 -146.6614 -156.6454 -9.0688 36.1498 -18.4324

JOB |

Energies

Energy Value Units
SCF Done: -1604.69935861 Eh
Zero-point correction 0.269964 Eh
Thermal correction to Energy 0.293810 Eh
Thermal correction to Enthalpy 0.294754 Eh
Thermal correction to Gibbs Free Energy 0.214626 Eh
Sum of electronic and zero-point Energies -1604.429395 Eh
Sum of electronic and thermal Energies -1604.405549 Eh
Sum of electronic and thermal Enthalpies -1604.404605 Eh
Sum of electronic and thermal Free Energies -1604.484733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0582 -2.4165 -2.7454 5.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0939 -137.4776 -152.2763 31.7660 -27.9973 -4.9103

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