GENERAL INFO

Title: 000122280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 O 9 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: -1624.55586482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2563 -8.4458 -2.7233 12.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7970 -145.5141 -146.9712 -8.0669 -26.6584 -9.5997

JOB |

Energies

Energy Value Units
SCF Done: -1624.55589099 Eh
Zero-point correction 0.257482 Eh
Thermal correction to Energy 0.280728 Eh
Thermal correction to Enthalpy 0.281673 Eh
Thermal correction to Gibbs Free Energy 0.203311 Eh
Sum of electronic and zero-point Energies -1624.298409 Eh
Sum of electronic and thermal Energies -1624.275163 Eh
Sum of electronic and thermal Enthalpies -1624.274218 Eh
Sum of electronic and thermal Free Energies -1624.352580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7070 8.6034 3.6752 12.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1687 -143.0581 -146.8970 1.3708 24.4789 -8.3869

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