GENERAL INFO

Title: 000200858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 7 O 3 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: -1337.16126637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1133 1.4657 0.4924 4.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0997 -131.7866 -105.5031 -6.3393 -5.5159 -8.1765

JOB |

Energies

Energy Value Units
SCF Done: -1337.16126429 Eh
Zero-point correction 0.236280 Eh
Thermal correction to Energy 0.256535 Eh
Thermal correction to Enthalpy 0.257479 Eh
Thermal correction to Gibbs Free Energy 0.185489 Eh
Sum of electronic and zero-point Energies -1336.924984 Eh
Sum of electronic and thermal Energies -1336.904729 Eh
Sum of electronic and thermal Enthalpies -1336.903785 Eh
Sum of electronic and thermal Free Energies -1336.975775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2008 -0.2902 1.2551 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1339 -102.7967 -132.9046 1.0664 7.6000 0.9889

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