GENERAL INFO

Title: 000133700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 2
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: -848.843852418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4643 -4.9598 1.9927 6.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0470 -95.3439 -103.4653 -3.7514 -8.4932 3.0950

JOB |

Energies

Energy Value Units
SCF Done: -848.843855283 Eh
Zero-point correction 0.210430 Eh
Thermal correction to Energy 0.228942 Eh
Thermal correction to Enthalpy 0.229886 Eh
Thermal correction to Gibbs Free Energy 0.158765 Eh
Sum of electronic and zero-point Energies -848.633425 Eh
Sum of electronic and thermal Energies -848.614914 Eh
Sum of electronic and thermal Enthalpies -848.613969 Eh
Sum of electronic and thermal Free Energies -848.685091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7233 4.8518 1.7796 6.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7446 -94.9280 -104.4906 -3.9348 8.3301 -3.0522

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