GENERAL INFO

Title: 000149136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 5 O 13 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: -2740.03236755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0995 -7.1396 1.3864 8.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7087 -215.9825 -222.7174 -19.3325 9.5573 14.2225

JOB |

Energies

Energy Value Units
SCF Done: -2740.03230957 Eh
Zero-point correction 0.322004 Eh
Thermal correction to Energy 0.355035 Eh
Thermal correction to Enthalpy 0.355979 Eh
Thermal correction to Gibbs Free Energy 0.255164 Eh
Sum of electronic and zero-point Energies -2739.710306 Eh
Sum of electronic and thermal Energies -2739.677275 Eh
Sum of electronic and thermal Enthalpies -2739.676331 Eh
Sum of electronic and thermal Free Energies -2739.777146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0538 -7.1852 -1.2792 8.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7776 -216.2669 -222.4000 24.4902 9.7310 -14.2203

Report data Creative Commons License
This HTML file Creative Commons License