GENERAL INFO

Title: 000279165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192431
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: -1191.76231347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8690 -1.0453 2.0622 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7796 -99.7216 -99.4939 -1.9369 0.8231 -3.3684

JOB |

Energies

Energy Value Units
SCF Done: -1191.76233126 Eh
Zero-point correction 0.134369 Eh
Thermal correction to Energy 0.150474 Eh
Thermal correction to Enthalpy 0.151419 Eh
Thermal correction to Gibbs Free Energy 0.088905 Eh
Sum of electronic and zero-point Energies -1191.627963 Eh
Sum of electronic and thermal Energies -1191.611857 Eh
Sum of electronic and thermal Enthalpies -1191.610913 Eh
Sum of electronic and thermal Free Energies -1191.673426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7903 0.8047 2.2680 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6040 -100.5270 -98.8052 -1.2505 -0.2577 3.1752

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