GENERAL INFO

Title: 000001856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 3 O 9 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: -1493.12614607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 -7.1399 0.7952 7.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3414 -134.2661 -138.5088 -10.9546 2.2298 -1.3299

JOB |

Energies

Energy Value Units
SCF Done: -1493.12613377 Eh
Zero-point correction 0.228021 Eh
Thermal correction to Energy 0.249232 Eh
Thermal correction to Enthalpy 0.250176 Eh
Thermal correction to Gibbs Free Energy 0.175187 Eh
Sum of electronic and zero-point Energies -1492.898113 Eh
Sum of electronic and thermal Energies -1492.876902 Eh
Sum of electronic and thermal Enthalpies -1492.875958 Eh
Sum of electronic and thermal Free Energies -1492.950947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 7.1179 1.2366 7.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6070 -132.9044 -139.0913 8.1543 0.6008 -0.3719

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