GENERAL INFO

Title: 000164103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 9 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: -1679.76728687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5401 -16.9255 -0.8969 17.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3269 -161.8090 -150.5713 -1.7253 -13.7711 0.0598

JOB |

Energies

Energy Value Units
SCF Done: -1679.76731858 Eh
Zero-point correction 0.271101 Eh
Thermal correction to Energy 0.295090 Eh
Thermal correction to Enthalpy 0.296034 Eh
Thermal correction to Gibbs Free Energy 0.218429 Eh
Sum of electronic and zero-point Energies -1679.496217 Eh
Sum of electronic and thermal Energies -1679.472229 Eh
Sum of electronic and thermal Enthalpies -1679.471285 Eh
Sum of electronic and thermal Free Energies -1679.548889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4199 15.7734 3.1335 17.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3804 -162.1798 -150.0074 -8.2356 12.1415 0.0836

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