GENERAL INFO

Title: 000255047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O5
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: -890.045770196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3798 0.7726 4.9578 5.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8295 -106.0944 -96.3794 3.0111 10.6753 -0.9995

JOB |

Energies

Energy Value Units
SCF Done: -890.045744398 Eh
Zero-point correction 0.229571 Eh
Thermal correction to Energy 0.246127 Eh
Thermal correction to Enthalpy 0.247071 Eh
Thermal correction to Gibbs Free Energy 0.184410 Eh
Sum of electronic and zero-point Energies -889.816173 Eh
Sum of electronic and thermal Energies -889.799617 Eh
Sum of electronic and thermal Enthalpies -889.798673 Eh
Sum of electronic and thermal Free Energies -889.861334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3895 -1.0396 -4.9081 5.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8676 -104.3380 -97.4750 1.1848 10.5553 3.6138

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