GENERAL INFO

Title: 000000645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1529.53506197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9356 -1.6747 -4.6879 15.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9126 -120.8723 -132.2129 -6.5250 10.5418 7.3708

JOB |

Energies

Energy Value Units
SCF Done: -1529.53502435 Eh
Zero-point correction 0.266127 Eh
Thermal correction to Energy 0.288101 Eh
Thermal correction to Enthalpy 0.289046 Eh
Thermal correction to Gibbs Free Energy 0.215102 Eh
Sum of electronic and zero-point Energies -1529.268898 Eh
Sum of electronic and thermal Energies -1529.246923 Eh
Sum of electronic and thermal Enthalpies -1529.245979 Eh
Sum of electronic and thermal Free Energies -1529.319923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7162 5.3099 -1.7589 15.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4173 -116.1317 -134.8871 7.2434 -9.9877 1.9062

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