GENERAL INFO

Title: 000006076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 6 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: -1453.17624307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5409 0.6768 -0.0116 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1022 -136.9760 -126.7087 0.9687 1.4874 1.3648

JOB |

Energies

Energy Value Units
SCF Done: -1453.17626416 Eh
Zero-point correction 0.241349 Eh
Thermal correction to Energy 0.261031 Eh
Thermal correction to Enthalpy 0.261975 Eh
Thermal correction to Gibbs Free Energy 0.192656 Eh
Sum of electronic and zero-point Energies -1452.934916 Eh
Sum of electronic and thermal Energies -1452.915233 Eh
Sum of electronic and thermal Enthalpies -1452.914289 Eh
Sum of electronic and thermal Free Energies -1452.983609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5589 0.5118 -0.1803 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5103 -128.4293 -135.2177 0.9106 -0.8587 -4.0904

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