GENERAL INFO

Title: 000149015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 O 10 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: -1606.28250303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 -8.2005 -5.3036 9.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3225 -150.6060 -140.4823 0.1451 -18.2344 -1.4447

JOB |

Energies

Energy Value Units
SCF Done: -1606.28245416 Eh
Zero-point correction 0.237713 Eh
Thermal correction to Energy 0.260251 Eh
Thermal correction to Enthalpy 0.261195 Eh
Thermal correction to Gibbs Free Energy 0.184825 Eh
Sum of electronic and zero-point Energies -1606.044741 Eh
Sum of electronic and thermal Energies -1606.022203 Eh
Sum of electronic and thermal Enthalpies -1606.021259 Eh
Sum of electronic and thermal Free Energies -1606.097629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 8.5946 4.7852 9.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9015 -148.0568 -139.9832 -0.5608 15.6741 -3.0391

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