GENERAL INFO

Title: 000135099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 9 P 1
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: -1679.85396286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3164 -5.0736 4.6356 12.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7090 -157.9672 -150.2354 -9.8332 2.3632 9.1556

JOB |

Energies

Energy Value Units
SCF Done: -1679.85399778 Eh
Zero-point correction 0.273265 Eh
Thermal correction to Energy 0.297561 Eh
Thermal correction to Enthalpy 0.298505 Eh
Thermal correction to Gibbs Free Energy 0.218643 Eh
Sum of electronic and zero-point Energies -1679.580733 Eh
Sum of electronic and thermal Energies -1679.556437 Eh
Sum of electronic and thermal Enthalpies -1679.555493 Eh
Sum of electronic and thermal Free Energies -1679.635354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3456 4.6830 1.7359 12.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4012 -143.7279 -155.1223 4.1635 8.7868 -1.9656

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