GENERAL INFO

Title: 000001026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 7 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: -1530.72418252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8536 2.5494 -2.6337 10.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6006 -143.7663 -139.3072 -26.4151 10.9473 4.4828

JOB |

Energies

Energy Value Units
SCF Done: -1530.72424658 Eh
Zero-point correction 0.290586 Eh
Thermal correction to Energy 0.312855 Eh
Thermal correction to Enthalpy 0.313799 Eh
Thermal correction to Gibbs Free Energy 0.240580 Eh
Sum of electronic and zero-point Energies -1530.433661 Eh
Sum of electronic and thermal Energies -1530.411392 Eh
Sum of electronic and thermal Enthalpies -1530.410448 Eh
Sum of electronic and thermal Free Energies -1530.483667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7736 2.9692 -2.4886 10.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4638 -144.9662 -138.8851 -25.2737 7.9205 4.3084

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