GENERAL INFO

Title: 000000274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1453.18159826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 2.8828 -2.8104 4.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2749 -144.4091 -135.9589 -26.3523 2.6224 0.2180

JOB |

Energies

Energy Value Units
SCF Done: -1453.18161833 Eh
Zero-point correction 0.241278 Eh
Thermal correction to Energy 0.260688 Eh
Thermal correction to Enthalpy 0.261632 Eh
Thermal correction to Gibbs Free Energy 0.192658 Eh
Sum of electronic and zero-point Energies -1452.940341 Eh
Sum of electronic and thermal Energies -1452.920930 Eh
Sum of electronic and thermal Enthalpies -1452.919986 Eh
Sum of electronic and thermal Free Energies -1452.988960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2918 0.4964 -3.9464 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3652 -142.3290 -137.2221 -17.5777 17.8871 4.4086

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