GENERAL INFO

Title: 000000508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 16 P 4
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: -3231.15433338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3562 -2.8081 8.6788 10.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4306 -228.6192 -225.9613 35.8866 -36.0730 -16.7298

JOB |

Energies

Energy Value Units
SCF Done: -3231.15402750 Eh
Zero-point correction 0.332497 Eh
Thermal correction to Energy 0.370460 Eh
Thermal correction to Enthalpy 0.371404 Eh
Thermal correction to Gibbs Free Energy 0.258589 Eh
Sum of electronic and zero-point Energies -3230.821530 Eh
Sum of electronic and thermal Energies -3230.783568 Eh
Sum of electronic and thermal Enthalpies -3230.782624 Eh
Sum of electronic and thermal Free Energies -3230.895439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8484 -5.7611 7.4306 10.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7642 -229.8853 -232.9638 41.0213 -23.9481 -14.2849

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