GENERAL INFO

Title: 000079264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 1 O 5 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: -1003.41115207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9574 1.6179 -0.0003 3.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7112 -76.1132 -80.7719 -19.9476 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1003.41114794 Eh
Zero-point correction 0.121159 Eh
Thermal correction to Energy 0.133470 Eh
Thermal correction to Enthalpy 0.134414 Eh
Thermal correction to Gibbs Free Energy 0.080975 Eh
Sum of electronic and zero-point Energies -1003.289989 Eh
Sum of electronic and thermal Energies -1003.277678 Eh
Sum of electronic and thermal Enthalpies -1003.276734 Eh
Sum of electronic and thermal Free Energies -1003.330173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8986 1.7211 0.0003 3.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9890 -77.1922 -80.7720 20.6962 0.0004 -0.0002

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