GENERAL INFO

Title: 000122108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 4 O 14 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: -2607.70660993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8229 -0.6697 1.3384 6.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9463 -240.7737 -206.0061 5.4132 0.2965 -6.2169

JOB |

Energies

Energy Value Units
SCF Done: -2607.70662273 Eh
Zero-point correction 0.285353 Eh
Thermal correction to Energy 0.316023 Eh
Thermal correction to Enthalpy 0.316967 Eh
Thermal correction to Gibbs Free Energy 0.223148 Eh
Sum of electronic and zero-point Energies -2607.421269 Eh
Sum of electronic and thermal Energies -2607.390600 Eh
Sum of electronic and thermal Enthalpies -2607.389655 Eh
Sum of electronic and thermal Free Energies -2607.483475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6029 -1.5398 -1.5398 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5700 -226.4526 -205.4297 -34.9597 -2.3451 -2.6373

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