GENERAL INFO

Title: 000001051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1157.10862508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6682 0.7089 3.1150 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9860 -112.1164 -105.0035 5.0238 -17.1258 2.5435

JOB |

Energies

Energy Value Units
SCF Done: -1157.10859267 Eh
Zero-point correction 0.179536 Eh
Thermal correction to Energy 0.197067 Eh
Thermal correction to Enthalpy 0.198012 Eh
Thermal correction to Gibbs Free Energy 0.132744 Eh
Sum of electronic and zero-point Energies -1156.929056 Eh
Sum of electronic and thermal Energies -1156.911525 Eh
Sum of electronic and thermal Enthalpies -1156.910581 Eh
Sum of electronic and thermal Free Energies -1156.975848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6887 -1.0529 -3.0046 3.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9634 -111.4000 -106.1570 -0.8233 15.7440 4.5525

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