GENERAL INFO

Title: 000095899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 3
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: -945.951210479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9575 1.6373 -0.5329 11.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0923 -105.2517 -119.1169 -3.3375 0.3431 -0.9559

JOB |

Energies

Energy Value Units
SCF Done: -945.951209289 Eh
Zero-point correction 0.236679 Eh
Thermal correction to Energy 0.254242 Eh
Thermal correction to Enthalpy 0.255186 Eh
Thermal correction to Gibbs Free Energy 0.189001 Eh
Sum of electronic and zero-point Energies -945.714530 Eh
Sum of electronic and thermal Energies -945.696967 Eh
Sum of electronic and thermal Enthalpies -945.696023 Eh
Sum of electronic and thermal Free Energies -945.762208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0326 -1.1430 -0.0102 11.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6661 -105.6682 -119.2243 4.5700 -0.2778 -0.0894

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