GENERAL INFO

Title: 000287302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O5
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: -1091.53917803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 1.3614 2.0135 5.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4433 -119.6297 -129.8700 5.1310 -0.3404 -1.3604

JOB |

Energies

Energy Value Units
SCF Done: -1091.53912956 Eh
Zero-point correction 0.240923 Eh
Thermal correction to Energy 0.259214 Eh
Thermal correction to Enthalpy 0.260159 Eh
Thermal correction to Gibbs Free Energy 0.193983 Eh
Sum of electronic and zero-point Energies -1091.298206 Eh
Sum of electronic and thermal Energies -1091.279915 Eh
Sum of electronic and thermal Enthalpies -1091.278971 Eh
Sum of electronic and thermal Free Energies -1091.345147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5927 -2.9706 0.9160 5.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4265 -129.7647 -119.0829 2.3271 5.2470 1.1307

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