GENERAL INFO

Title: 000240759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O3
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: -1023.22343866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5256 -4.5711 2.8589 5.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1079 -132.7240 -126.3154 -8.0058 -15.2747 -6.1640

JOB |

Energies

Energy Value Units
SCF Done: -1023.22344385 Eh
Zero-point correction 0.270092 Eh
Thermal correction to Energy 0.289097 Eh
Thermal correction to Enthalpy 0.290041 Eh
Thermal correction to Gibbs Free Energy 0.220657 Eh
Sum of electronic and zero-point Energies -1022.953352 Eh
Sum of electronic and thermal Energies -1022.934347 Eh
Sum of electronic and thermal Enthalpies -1022.933403 Eh
Sum of electronic and thermal Free Energies -1023.002787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 -4.5958 2.8002 5.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6169 -133.3024 -126.4091 -7.5638 -15.2520 -6.7070

Report data Creative Commons License
This HTML file Creative Commons License