GENERAL INFO

Title: 000012599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 6 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: -1454.38072474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -0.8723 -4.5029 4.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7802 -129.3269 -140.0217 -9.4002 16.9826 9.3670

JOB |

Energies

Energy Value Units
SCF Done: -1454.38069640 Eh
Zero-point correction 0.261544 Eh
Thermal correction to Energy 0.283097 Eh
Thermal correction to Enthalpy 0.284041 Eh
Thermal correction to Gibbs Free Energy 0.208701 Eh
Sum of electronic and zero-point Energies -1454.119152 Eh
Sum of electronic and thermal Energies -1454.097599 Eh
Sum of electronic and thermal Enthalpies -1454.096655 Eh
Sum of electronic and thermal Free Energies -1454.171995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7061 -1.0753 4.4752 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9626 -128.3284 -140.7483 9.1359 15.7428 -7.8740

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