GENERAL INFO

Title: 000279171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6NO7P
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: -1191.75807014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4410 -6.1751 -1.1434 6.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7399 -98.9891 -106.8286 -1.5027 -5.6321 -3.7921

JOB |

Energies

Energy Value Units
SCF Done: -1191.75805461 Eh
Zero-point correction 0.134965 Eh
Thermal correction to Energy 0.150701 Eh
Thermal correction to Enthalpy 0.151645 Eh
Thermal correction to Gibbs Free Energy 0.091374 Eh
Sum of electronic and zero-point Energies -1191.623090 Eh
Sum of electronic and thermal Energies -1191.607353 Eh
Sum of electronic and thermal Enthalpies -1191.606409 Eh
Sum of electronic and thermal Free Energies -1191.666681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3813 6.1087 1.5528 6.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7819 -97.5402 -107.5150 -1.0571 4.0239 -3.0552

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