GENERAL INFO

Title: 000004403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1568.78600101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2762 5.4720 1.8624 9.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7789 -148.2399 -154.7050 29.7748 -11.6021 14.7381

JOB |

Energies

Energy Value Units
SCF Done: -1568.78597723 Eh
Zero-point correction 0.293390 Eh
Thermal correction to Energy 0.316685 Eh
Thermal correction to Enthalpy 0.317629 Eh
Thermal correction to Gibbs Free Energy 0.240304 Eh
Sum of electronic and zero-point Energies -1568.492588 Eh
Sum of electronic and thermal Energies -1568.469292 Eh
Sum of electronic and thermal Enthalpies -1568.468348 Eh
Sum of electronic and thermal Free Energies -1568.545674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7077 1.1884 6.3205 9.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6609 -163.9025 -140.0493 25.2549 17.2690 -4.0541

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