GENERAL INFO

Title: 000095903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64741
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: -945.951969800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4361 -0.1967 -0.0012 9.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2462 -101.1468 -119.2147 19.2570 0.0048 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -945.951965242 Eh
Zero-point correction 0.236582 Eh
Thermal correction to Energy 0.254122 Eh
Thermal correction to Enthalpy 0.255066 Eh
Thermal correction to Gibbs Free Energy 0.188949 Eh
Sum of electronic and zero-point Energies -945.715383 Eh
Sum of electronic and thermal Energies -945.697843 Eh
Sum of electronic and thermal Enthalpies -945.696899 Eh
Sum of electronic and thermal Free Energies -945.763017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4305 -0.3789 0.0012 9.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6401 -101.8771 -119.2146 -19.8683 0.0043 0.0021

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