GENERAL INFO

Title: 000262044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8NO5P
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: -1080.68483893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7215 -7.1816 -3.5016 8.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7291 -98.4460 -98.9021 3.8718 -9.8960 -0.4271

JOB |

Energies

Energy Value Units
SCF Done: -1080.68487532 Eh
Zero-point correction 0.158031 Eh
Thermal correction to Energy 0.171566 Eh
Thermal correction to Enthalpy 0.172511 Eh
Thermal correction to Gibbs Free Energy 0.117162 Eh
Sum of electronic and zero-point Energies -1080.526844 Eh
Sum of electronic and thermal Energies -1080.513309 Eh
Sum of electronic and thermal Enthalpies -1080.512365 Eh
Sum of electronic and thermal Free Energies -1080.567714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 7.0030 -3.8840 8.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0497 -97.8208 -99.7054 5.7597 8.1797 0.3183

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