GENERAL INFO

Title: 000213925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3
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: -813.452224452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1823 0.3672 -0.0586 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4508 -98.3488 -101.5397 4.2942 -0.0963 -0.3027

JOB |

Energies

Energy Value Units
SCF Done: -813.452224998 Eh
Zero-point correction 0.188222 Eh
Thermal correction to Energy 0.202622 Eh
Thermal correction to Enthalpy 0.203566 Eh
Thermal correction to Gibbs Free Energy 0.143923 Eh
Sum of electronic and zero-point Energies -813.264003 Eh
Sum of electronic and thermal Energies -813.249603 Eh
Sum of electronic and thermal Enthalpies -813.248659 Eh
Sum of electronic and thermal Free Energies -813.308302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1856 -0.3321 -0.0053 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7173 -98.4247 -101.5405 -4.1384 -0.0289 -0.2410

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