GENERAL INFO

Title: 000000644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2096.74355779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8115 -7.1999 1.8258 13.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.2981 -137.6552 -177.7523 -5.8749 6.4506 8.2008

JOB |

Energies

Energy Value Units
SCF Done: -2096.74356277 Eh
Zero-point correction 0.288337 Eh
Thermal correction to Energy 0.315132 Eh
Thermal correction to Enthalpy 0.316076 Eh
Thermal correction to Gibbs Free Energy 0.231313 Eh
Sum of electronic and zero-point Energies -2096.455226 Eh
Sum of electronic and thermal Energies -2096.428431 Eh
Sum of electronic and thermal Enthalpies -2096.427487 Eh
Sum of electronic and thermal Free Energies -2096.512250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7198 6.3172 4.1496 13.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6587 -132.6370 -180.3175 -14.7157 7.4554 -1.8513

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