GENERAL INFO

Title: 000284242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O6
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: -1004.45291585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7895 -4.1071 3.0494 5.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3412 -111.8498 -108.5134 -0.9216 3.1795 -2.2990

JOB |

Energies

Energy Value Units
SCF Done: -1004.45292368 Eh
Zero-point correction 0.262383 Eh
Thermal correction to Energy 0.281613 Eh
Thermal correction to Enthalpy 0.282557 Eh
Thermal correction to Gibbs Free Energy 0.214448 Eh
Sum of electronic and zero-point Energies -1004.190541 Eh
Sum of electronic and thermal Energies -1004.171311 Eh
Sum of electronic and thermal Enthalpies -1004.170367 Eh
Sum of electronic and thermal Free Energies -1004.238476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 5.1512 1.0415 5.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6253 -109.8670 -111.1223 -4.0336 -3.3242 2.6823

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