GENERAL INFO

Title: 000196284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118198
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: -1453.17520272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5035 -3.0070 1.1019 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2437 -134.4706 -145.7887 -14.6958 -3.7925 -3.1025

JOB |

Energies

Energy Value Units
SCF Done: -1453.17514710 Eh
Zero-point correction 0.238170 Eh
Thermal correction to Energy 0.258022 Eh
Thermal correction to Enthalpy 0.258966 Eh
Thermal correction to Gibbs Free Energy 0.188550 Eh
Sum of electronic and zero-point Energies -1452.936977 Eh
Sum of electronic and thermal Energies -1452.917125 Eh
Sum of electronic and thermal Enthalpies -1452.916181 Eh
Sum of electronic and thermal Free Energies -1452.986597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 1.9295 -2.5992 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1780 -139.8392 -138.0879 13.8185 -5.0516 -8.0205

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