GENERAL INFO

Title: 000151298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -739.523124668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2720 -0.2236 -0.3758 4.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6142 -86.2613 -94.1667 -2.7111 3.9412 -0.5934

JOB |

Energies

Energy Value Units
SCF Done: -739.523158933 Eh
Zero-point correction 0.206635 Eh
Thermal correction to Energy 0.220746 Eh
Thermal correction to Enthalpy 0.221690 Eh
Thermal correction to Gibbs Free Energy 0.164657 Eh
Sum of electronic and zero-point Energies -739.316524 Eh
Sum of electronic and thermal Energies -739.302413 Eh
Sum of electronic and thermal Enthalpies -739.301468 Eh
Sum of electronic and thermal Free Energies -739.358502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2814 -0.3407 -0.0147 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2061 -86.3763 -94.6749 -2.2699 1.3186 -0.2659

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