GENERAL INFO

Title: 000164933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 7
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: -1132.53364982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5156 2.1690 -4.9202 5.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3172 -135.2353 -119.8456 -7.9644 7.9750 -9.9834

JOB |

Energies

Energy Value Units
SCF Done: -1132.53363929 Eh
Zero-point correction 0.240548 Eh
Thermal correction to Energy 0.259547 Eh
Thermal correction to Enthalpy 0.260492 Eh
Thermal correction to Gibbs Free Energy 0.192619 Eh
Sum of electronic and zero-point Energies -1132.293091 Eh
Sum of electronic and thermal Energies -1132.274092 Eh
Sum of electronic and thermal Enthalpies -1132.273148 Eh
Sum of electronic and thermal Free Energies -1132.341020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 -0.7869 5.0929 5.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2950 -139.9035 -118.4858 6.5381 -12.3327 -3.8423

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