GENERAL INFO

Title: 000283355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N6O12
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: -1503.05421369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 2.2660 -4.5545 6.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9122 -136.3308 -160.4104 -7.4547 2.8937 6.0180

JOB |

Energies

Energy Value Units
SCF Done: -1503.05420129 Eh
Zero-point correction 0.244224 Eh
Thermal correction to Energy 0.270178 Eh
Thermal correction to Enthalpy 0.271122 Eh
Thermal correction to Gibbs Free Energy 0.183666 Eh
Sum of electronic and zero-point Energies -1502.809977 Eh
Sum of electronic and thermal Energies -1502.784024 Eh
Sum of electronic and thermal Enthalpies -1502.783080 Eh
Sum of electronic and thermal Free Energies -1502.870535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3618 3.4933 -3.0048 6.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9374 -144.6164 -147.0052 -6.1183 1.1769 13.8278

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