GENERAL INFO

Title: 000244641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O2
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: -904.163751753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 -6.8231 -0.2099 7.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1611 -106.6626 -111.0746 -13.6095 2.8589 8.1698

JOB |

Energies

Energy Value Units
SCF Done: -904.163719231 Eh
Zero-point correction 0.233256 Eh
Thermal correction to Energy 0.250405 Eh
Thermal correction to Enthalpy 0.251349 Eh
Thermal correction to Gibbs Free Energy 0.187679 Eh
Sum of electronic and zero-point Energies -903.930464 Eh
Sum of electronic and thermal Energies -903.913314 Eh
Sum of electronic and thermal Enthalpies -903.912370 Eh
Sum of electronic and thermal Free Energies -903.976041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 -6.7711 -0.3790 7.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7348 -104.7231 -112.5121 13.5572 4.0825 -8.0104

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