GENERAL INFO

Title: 000087157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1078.54334548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1304 4.1425 1.4233 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8600 -87.4949 -87.2771 -11.6033 11.0796 4.7408

JOB |

Energies

Energy Value Units
SCF Done: -1078.54336388 Eh
Zero-point correction 0.124819 Eh
Thermal correction to Energy 0.138885 Eh
Thermal correction to Enthalpy 0.139830 Eh
Thermal correction to Gibbs Free Energy 0.081725 Eh
Sum of electronic and zero-point Energies -1078.418545 Eh
Sum of electronic and thermal Energies -1078.404479 Eh
Sum of electronic and thermal Enthalpies -1078.403534 Eh
Sum of electronic and thermal Free Energies -1078.461639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0618 4.0614 1.6856 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1816 -87.8439 -86.9319 -14.0566 9.6949 4.3472

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