GENERAL INFO

Title: 000003525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 8 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: -1604.65716117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1642 -9.8125 0.0598 15.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8894 -127.0935 -141.0276 2.2522 -18.1452 -0.1571

JOB |

Energies

Energy Value Units
SCF Done: -1604.65719214 Eh
Zero-point correction 0.268624 Eh
Thermal correction to Energy 0.292511 Eh
Thermal correction to Enthalpy 0.293455 Eh
Thermal correction to Gibbs Free Energy 0.213966 Eh
Sum of electronic and zero-point Energies -1604.388568 Eh
Sum of electronic and thermal Energies -1604.364682 Eh
Sum of electronic and thermal Enthalpies -1604.363737 Eh
Sum of electronic and thermal Free Energies -1604.443226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4596 11.6022 0.5048 15.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7429 -134.6866 -139.8620 -20.3808 15.8789 2.9402

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