GENERAL INFO

Title: 000126610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 4 O 8 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: -1588.59147193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9847 11.5105 -2.3041 15.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5745 -136.9793 -151.8996 -26.1458 -13.0650 2.7422

JOB |

Energies

Energy Value Units
SCF Done: -1588.59141951 Eh
Zero-point correction 0.279002 Eh
Thermal correction to Energy 0.302623 Eh
Thermal correction to Enthalpy 0.303567 Eh
Thermal correction to Gibbs Free Energy 0.223018 Eh
Sum of electronic and zero-point Energies -1588.312417 Eh
Sum of electronic and thermal Energies -1588.288796 Eh
Sum of electronic and thermal Enthalpies -1588.287852 Eh
Sum of electronic and thermal Free Energies -1588.368402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9619 12.3532 -2.1337 15.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0221 -139.3131 -150.3548 -34.1004 -11.3020 3.6652

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