GENERAL INFO

Title: 000279161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O7P2
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: -1781.48863701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 -0.5295 1.0546 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5534 -148.5854 -150.6113 12.9117 -25.3107 1.5402

JOB |

Energies

Energy Value Units
SCF Done: -1781.48863571 Eh
Zero-point correction 0.233549 Eh
Thermal correction to Energy 0.256163 Eh
Thermal correction to Enthalpy 0.257107 Eh
Thermal correction to Gibbs Free Energy 0.177239 Eh
Sum of electronic and zero-point Energies -1781.255086 Eh
Sum of electronic and thermal Energies -1781.232473 Eh
Sum of electronic and thermal Enthalpies -1781.231529 Eh
Sum of electronic and thermal Free Energies -1781.311396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8051 -1.1802 0.0139 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5595 -151.5054 -147.7569 28.3859 -0.1771 0.0496

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