GENERAL INFO

Title: 000256622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162516
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: -1457.24093260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5641 2.3084 6.3135 7.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4058 -132.4026 -129.7729 5.4290 18.7678 -4.8508

JOB |

Energies

Energy Value Units
SCF Done: -1457.24087290 Eh
Zero-point correction 0.251959 Eh
Thermal correction to Energy 0.273850 Eh
Thermal correction to Enthalpy 0.274794 Eh
Thermal correction to Gibbs Free Energy 0.200029 Eh
Sum of electronic and zero-point Energies -1456.988914 Eh
Sum of electronic and thermal Energies -1456.967023 Eh
Sum of electronic and thermal Enthalpies -1456.966079 Eh
Sum of electronic and thermal Free Energies -1457.040844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1178 6.3172 -1.0132 7.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0973 -132.6763 -126.4287 -20.3772 5.7182 -4.8046

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