GENERAL INFO

Title: 000000812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2683.81150515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7302 -8.1876 12.9789 17.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8072 -208.2197 -209.0735 46.2267 -7.0882 -10.8460

JOB |

Energies

Energy Value Units
SCF Done: -2683.81137711 Eh
Zero-point correction 0.297342 Eh
Thermal correction to Energy 0.328597 Eh
Thermal correction to Enthalpy 0.329541 Eh
Thermal correction to Gibbs Free Energy 0.233875 Eh
Sum of electronic and zero-point Energies -2683.514036 Eh
Sum of electronic and thermal Energies -2683.482780 Eh
Sum of electronic and thermal Enthalpies -2683.481836 Eh
Sum of electronic and thermal Free Energies -2683.577502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3667 13.3887 4.9977 17.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0542 -194.1056 -213.2319 50.9272 -1.3743 -8.1238

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