GENERAL INFO

Title: 000126800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 4 O 7 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: -1513.47963471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5571 -8.0073 2.2402 17.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7405 -160.4971 -128.2155 15.0745 -16.0255 -4.8202

JOB |

Energies

Energy Value Units
SCF Done: -1513.47963791 Eh
Zero-point correction 0.276602 Eh
Thermal correction to Energy 0.298320 Eh
Thermal correction to Enthalpy 0.299265 Eh
Thermal correction to Gibbs Free Energy 0.224286 Eh
Sum of electronic and zero-point Energies -1513.203036 Eh
Sum of electronic and thermal Energies -1513.181317 Eh
Sum of electronic and thermal Enthalpies -1513.180373 Eh
Sum of electronic and thermal Free Energies -1513.255352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6382 9.8441 -0.0975 17.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7295 -158.1059 -135.0902 -26.8926 13.1452 -11.9193

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