GENERAL INFO

Title: 000000792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 2 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: -1059.95796755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0718 1.8436 -1.9392 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5607 -80.6366 -88.8816 -9.2386 -22.7773 -4.4032

JOB |

Energies

Energy Value Units
SCF Done: -1059.95799941 Eh
Zero-point correction 0.160488 Eh
Thermal correction to Energy 0.175012 Eh
Thermal correction to Enthalpy 0.175957 Eh
Thermal correction to Gibbs Free Energy 0.117325 Eh
Sum of electronic and zero-point Energies -1059.797511 Eh
Sum of electronic and thermal Energies -1059.782987 Eh
Sum of electronic and thermal Enthalpies -1059.782043 Eh
Sum of electronic and thermal Free Energies -1059.840674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1205 2.5364 0.7214 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5320 -79.6544 -85.1944 -1.5309 -17.5125 -0.4957

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