GENERAL INFO

Title: 000005643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 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: -1477.13930475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2034 -4.8575 -3.7750 6.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4737 -128.8100 -136.3775 18.5132 13.2306 -6.2464

JOB |

Energies

Energy Value Units
SCF Done: -1477.13920591 Eh
Zero-point correction 0.240655 Eh
Thermal correction to Energy 0.261470 Eh
Thermal correction to Enthalpy 0.262415 Eh
Thermal correction to Gibbs Free Energy 0.189996 Eh
Sum of electronic and zero-point Energies -1476.898551 Eh
Sum of electronic and thermal Energies -1476.877736 Eh
Sum of electronic and thermal Enthalpies -1476.876791 Eh
Sum of electronic and thermal Free Energies -1476.949210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6964 3.9755 -4.6468 6.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3099 -124.6565 -136.3561 12.0010 -13.2375 2.1484

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