GENERAL INFO

Title: 000150959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 3 O 9 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: -1493.11961852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9303 0.3001 5.4740 6.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1784 -138.1518 -133.3223 -5.8308 12.1554 7.0898

JOB |

Energies

Energy Value Units
SCF Done: -1493.11966231 Eh
Zero-point correction 0.227246 Eh
Thermal correction to Energy 0.248969 Eh
Thermal correction to Enthalpy 0.249913 Eh
Thermal correction to Gibbs Free Energy 0.174163 Eh
Sum of electronic and zero-point Energies -1492.892417 Eh
Sum of electronic and thermal Energies -1492.870694 Eh
Sum of electronic and thermal Enthalpies -1492.869749 Eh
Sum of electronic and thermal Free Energies -1492.945500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0388 -0.7076 5.3765 6.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7500 -142.0394 -131.7854 -6.5355 7.8330 8.9951

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