GENERAL INFO

Title: 000135825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 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: -1699.73564358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2243 -0.2665 -1.5333 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2539 -155.0347 -145.8764 15.3294 -20.7558 -11.4294

JOB |

Energies

Energy Value Units
SCF Done: -1699.73560017 Eh
Zero-point correction 0.262153 Eh
Thermal correction to Energy 0.286042 Eh
Thermal correction to Enthalpy 0.286986 Eh
Thermal correction to Gibbs Free Energy 0.207430 Eh
Sum of electronic and zero-point Energies -1699.473447 Eh
Sum of electronic and thermal Energies -1699.449559 Eh
Sum of electronic and thermal Enthalpies -1699.448614 Eh
Sum of electronic and thermal Free Energies -1699.528170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2761 -0.4163 1.4554 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9645 -158.0372 -141.9595 -12.9250 -21.6581 10.1148

Report data Creative Commons License
This HTML file Creative Commons License