GENERAL INFO

Title: 000087806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 O 1
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: -849.868113779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2358 -4.5038 0.0003 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5476 -95.2876 -116.5521 8.6375 -0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -849.868112335 Eh
Zero-point correction 0.226543 Eh
Thermal correction to Energy 0.241596 Eh
Thermal correction to Enthalpy 0.242540 Eh
Thermal correction to Gibbs Free Energy 0.182405 Eh
Sum of electronic and zero-point Energies -849.641569 Eh
Sum of electronic and thermal Energies -849.626517 Eh
Sum of electronic and thermal Enthalpies -849.625572 Eh
Sum of electronic and thermal Free Energies -849.685707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 4.4973 -0.0003 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4869 -95.3604 -116.5519 -8.5990 0.0003 -0.0014

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