GENERAL INFO

Title: 000065059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1529.50691037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7433 10.4965 -0.8038 10.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5726 -152.3479 -146.7073 44.6322 28.6234 4.0988

JOB |

Energies

Energy Value Units
SCF Done: -1529.50692650 Eh
Zero-point correction 0.262674 Eh
Thermal correction to Energy 0.284970 Eh
Thermal correction to Enthalpy 0.285914 Eh
Thermal correction to Gibbs Free Energy 0.209047 Eh
Sum of electronic and zero-point Energies -1529.244252 Eh
Sum of electronic and thermal Energies -1529.221956 Eh
Sum of electronic and thermal Enthalpies -1529.221012 Eh
Sum of electronic and thermal Free Energies -1529.297880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3885 10.5485 1.1697 10.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3266 -154.5612 -146.3526 -49.2523 26.8738 -4.3224

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