GENERAL INFO

Title: 000000622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 12 P 3
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: -2588.83648651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1369 -7.1893 0.7130 10.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1932 -205.8797 -187.0128 -23.4953 5.0549 -24.5438

JOB |

Energies

Energy Value Units
SCF Done: -2588.83642169 Eh
Zero-point correction 0.306662 Eh
Thermal correction to Energy 0.336656 Eh
Thermal correction to Enthalpy 0.337600 Eh
Thermal correction to Gibbs Free Energy 0.245973 Eh
Sum of electronic and zero-point Energies -2588.529760 Eh
Sum of electronic and thermal Energies -2588.499766 Eh
Sum of electronic and thermal Enthalpies -2588.498821 Eh
Sum of electronic and thermal Free Energies -2588.590449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0667 9.4821 -1.6797 10.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0041 -213.8028 -191.5972 8.2124 -5.9011 -19.6818

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