GENERAL INFO

Title: 000256623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N3O8P
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: -1457.26169203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8022 -4.1105 0.4837 11.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9082 -153.1104 -127.9526 2.6226 11.0785 -9.8818

JOB |

Energies

Energy Value Units
SCF Done: -1457.26177376 Eh
Zero-point correction 0.252264 Eh
Thermal correction to Energy 0.273570 Eh
Thermal correction to Enthalpy 0.274514 Eh
Thermal correction to Gibbs Free Energy 0.202339 Eh
Sum of electronic and zero-point Energies -1457.009510 Eh
Sum of electronic and thermal Energies -1456.988204 Eh
Sum of electronic and thermal Enthalpies -1456.987259 Eh
Sum of electronic and thermal Free Energies -1457.059434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5827 4.0416 -2.3430 11.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9377 -150.4780 -133.4094 -3.1400 -4.7375 11.0046

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