GENERAL INFO

Title: 000150892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 6 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: -1620.63680125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0414 -7.0407 -5.8339 9.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0702 -146.8736 -142.8864 37.1973 -18.6818 -4.8789

JOB |

Energies

Energy Value Units
SCF Done: -1620.63675473 Eh
Zero-point correction 0.255371 Eh
Thermal correction to Energy 0.279612 Eh
Thermal correction to Enthalpy 0.280556 Eh
Thermal correction to Gibbs Free Energy 0.200325 Eh
Sum of electronic and zero-point Energies -1620.381383 Eh
Sum of electronic and thermal Energies -1620.357143 Eh
Sum of electronic and thermal Enthalpies -1620.356199 Eh
Sum of electronic and thermal Free Energies -1620.436429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4293 7.2265 5.8930 9.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4078 -153.0643 -141.6488 -42.3110 17.0736 -1.5840

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