GENERAL INFO

Title: 000000378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5111
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: -1078.55345367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9241 0.6719 -0.0449 5.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5912 -87.8981 -83.5193 -3.8366 0.8272 6.5546

JOB |

Energies

Energy Value Units
SCF Done: -1078.55343646 Eh
Zero-point correction 0.124957 Eh
Thermal correction to Energy 0.139055 Eh
Thermal correction to Enthalpy 0.139999 Eh
Thermal correction to Gibbs Free Energy 0.082073 Eh
Sum of electronic and zero-point Energies -1078.428479 Eh
Sum of electronic and thermal Energies -1078.414382 Eh
Sum of electronic and thermal Enthalpies -1078.413438 Eh
Sum of electronic and thermal Free Energies -1078.471363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8980 -0.7974 -0.3593 5.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0580 -90.0781 -81.4001 4.3072 0.5983 5.2806

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