GENERAL INFO

Title: 000242790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N7O2
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: -844.122307767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 4.7058 0.5259 4.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0128 -102.0032 -99.0682 0.4352 -0.3998 -0.8304

JOB |

Energies

Energy Value Units
SCF Done: -844.122295502 Eh
Zero-point correction 0.209950 Eh
Thermal correction to Energy 0.225900 Eh
Thermal correction to Enthalpy 0.226844 Eh
Thermal correction to Gibbs Free Energy 0.164835 Eh
Sum of electronic and zero-point Energies -843.912346 Eh
Sum of electronic and thermal Energies -843.896396 Eh
Sum of electronic and thermal Enthalpies -843.895451 Eh
Sum of electronic and thermal Free Energies -843.957460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1034 4.7090 0.3580 4.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1013 -102.0421 -99.0100 0.9509 -0.6597 -0.7995

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