GENERAL INFO

Title: 000252857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O6
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: -1003.21127974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6381 -0.8000 4.0224 8.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0249 -120.7727 -113.3915 12.1735 -9.7218 5.6755

JOB |

Energies

Energy Value Units
SCF Done: -1003.21124616 Eh
Zero-point correction 0.237995 Eh
Thermal correction to Energy 0.256346 Eh
Thermal correction to Enthalpy 0.257290 Eh
Thermal correction to Gibbs Free Energy 0.187155 Eh
Sum of electronic and zero-point Energies -1002.973251 Eh
Sum of electronic and thermal Energies -1002.954900 Eh
Sum of electronic and thermal Enthalpies -1002.953956 Eh
Sum of electronic and thermal Free Energies -1003.024091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8112 1.7643 3.3214 8.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4144 -123.3195 -110.5852 14.3442 6.8617 -3.0810

Report data Creative Commons License
This HTML file Creative Commons License