GENERAL INFO

Title: 000019236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 O 7 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: -1380.89174386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1969 8.1934 -1.2522 8.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7017 -117.6366 -121.4515 18.6214 -4.3011 5.5233

JOB |

Energies

Energy Value Units
SCF Done: -1380.89179178 Eh
Zero-point correction 0.227639 Eh
Thermal correction to Energy 0.246828 Eh
Thermal correction to Enthalpy 0.247772 Eh
Thermal correction to Gibbs Free Energy 0.179444 Eh
Sum of electronic and zero-point Energies -1380.664153 Eh
Sum of electronic and thermal Energies -1380.644964 Eh
Sum of electronic and thermal Enthalpies -1380.644019 Eh
Sum of electronic and thermal Free Energies -1380.712347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4136 -8.2262 0.1639 8.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0351 -121.2096 -119.8866 -22.1786 1.8363 5.0785

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