GENERAL INFO

Title: 000167496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 1 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: -1157.04683942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7630 -5.0779 -1.4087 7.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1120 -103.5999 -91.7771 -5.0666 0.6926 -0.1632

JOB |

Energies

Energy Value Units
SCF Done: -1157.04678241 Eh
Zero-point correction 0.180206 Eh
Thermal correction to Energy 0.197580 Eh
Thermal correction to Enthalpy 0.198525 Eh
Thermal correction to Gibbs Free Energy 0.131955 Eh
Sum of electronic and zero-point Energies -1156.866577 Eh
Sum of electronic and thermal Energies -1156.849202 Eh
Sum of electronic and thermal Enthalpies -1156.848258 Eh
Sum of electronic and thermal Free Energies -1156.914827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7900 5.0432 -1.4415 7.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8182 -100.7931 -93.4654 4.2961 0.2169 3.7017

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