GENERAL INFO

Title: 000266433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O3
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: -867.511575255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8154 -5.1416 -0.7058 11.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2736 -95.2218 -105.1414 7.6954 -0.0652 -0.3027

JOB |

Energies

Energy Value Units
SCF Done: -867.511590883 Eh
Zero-point correction 0.182131 Eh
Thermal correction to Energy 0.196299 Eh
Thermal correction to Enthalpy 0.197243 Eh
Thermal correction to Gibbs Free Energy 0.140618 Eh
Sum of electronic and zero-point Energies -867.329460 Eh
Sum of electronic and thermal Energies -867.315292 Eh
Sum of electronic and thermal Enthalpies -867.314348 Eh
Sum of electronic and thermal Free Energies -867.370973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8365 5.0963 -0.7397 11.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5377 -95.6474 -105.2002 7.9120 0.6414 0.6031

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