GENERAL INFO

Title: 000148148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -793.492743954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4648 -3.8728 -0.0200 5.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7672 -101.6712 -91.0847 5.4597 0.0179 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -793.492743900 Eh
Zero-point correction 0.197679 Eh
Thermal correction to Energy 0.211931 Eh
Thermal correction to Enthalpy 0.212875 Eh
Thermal correction to Gibbs Free Energy 0.153969 Eh
Sum of electronic and zero-point Energies -793.295065 Eh
Sum of electronic and thermal Energies -793.280813 Eh
Sum of electronic and thermal Enthalpies -793.279869 Eh
Sum of electronic and thermal Free Energies -793.338775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4734 3.8651 0.0277 5.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0069 -102.1351 -91.0865 5.7083 0.0602 -0.1444

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