GENERAL INFO

Title: 000197248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117143
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: -1453.17626102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5644 6.9983 -4.6379 9.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9534 -115.9535 -135.3130 -27.7846 -0.5482 6.4687

JOB |

Energies

Energy Value Units
SCF Done: -1453.17624275 Eh
Zero-point correction 0.238686 Eh
Thermal correction to Energy 0.259270 Eh
Thermal correction to Enthalpy 0.260214 Eh
Thermal correction to Gibbs Free Energy 0.187566 Eh
Sum of electronic and zero-point Energies -1452.937557 Eh
Sum of electronic and thermal Energies -1452.916973 Eh
Sum of electronic and thermal Enthalpies -1452.916029 Eh
Sum of electronic and thermal Free Energies -1452.988677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8136 7.8069 -4.7406 9.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6109 -127.0095 -136.1983 -31.9557 -3.0022 5.0514

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