GENERAL INFO

Title: 000170118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1529.24947289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4781 -1.1612 0.9386 1.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8843 -150.3138 -146.5323 38.9574 -7.0141 0.6227

JOB |

Energies

Energy Value Units
SCF Done: -1529.24953028 Eh
Zero-point correction 0.252005 Eh
Thermal correction to Energy 0.272390 Eh
Thermal correction to Enthalpy 0.273334 Eh
Thermal correction to Gibbs Free Energy 0.201737 Eh
Sum of electronic and zero-point Energies -1528.997526 Eh
Sum of electronic and thermal Energies -1528.977141 Eh
Sum of electronic and thermal Enthalpies -1528.976196 Eh
Sum of electronic and thermal Free Energies -1529.047793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4874 -1.2772 0.7685 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0387 -150.9210 -146.4241 40.0299 -1.8744 0.1420

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