GENERAL INFO

Title: 000146331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 10 P 2
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: -2058.67968957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7896 -9.9456 8.0476 18.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2897 -183.6243 -155.8034 15.7911 -13.0732 23.9535

JOB |

Energies

Energy Value Units
SCF Done: -2058.67974089 Eh
Zero-point correction 0.281744 Eh
Thermal correction to Energy 0.308329 Eh
Thermal correction to Enthalpy 0.309273 Eh
Thermal correction to Gibbs Free Energy 0.225056 Eh
Sum of electronic and zero-point Energies -2058.397997 Eh
Sum of electronic and thermal Energies -2058.371412 Eh
Sum of electronic and thermal Enthalpies -2058.370468 Eh
Sum of electronic and thermal Free Energies -2058.454685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0894 7.1505 4.1495 18.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8124 -182.3037 -144.0357 21.5370 5.4838 -11.4780

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