GENERAL INFO

Title: 000265423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N3O5P
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: -1269.75010897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3760 4.2247 -3.3775 6.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6197 -125.8082 -118.9699 -25.4546 7.4024 4.5851

JOB |

Energies

Energy Value Units
SCF Done: -1269.75010750 Eh
Zero-point correction 0.246003 Eh
Thermal correction to Energy 0.264965 Eh
Thermal correction to Enthalpy 0.265909 Eh
Thermal correction to Gibbs Free Energy 0.195188 Eh
Sum of electronic and zero-point Energies -1269.504105 Eh
Sum of electronic and thermal Energies -1269.485142 Eh
Sum of electronic and thermal Enthalpies -1269.484198 Eh
Sum of electronic and thermal Free Energies -1269.554919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3282 -4.5383 3.0120 6.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1922 -126.5399 -117.9121 25.0260 -4.3078 3.5202

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