GENERAL INFO

Title: 000264643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O4
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: -1098.34054811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7800 -1.7080 1.8431 9.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8077 -129.2568 -141.0711 -1.0857 -2.5550 -1.5477

JOB |

Energies

Energy Value Units
SCF Done: -1098.34048122 Eh
Zero-point correction 0.273823 Eh
Thermal correction to Energy 0.294042 Eh
Thermal correction to Enthalpy 0.294987 Eh
Thermal correction to Gibbs Free Energy 0.220178 Eh
Sum of electronic and zero-point Energies -1098.066658 Eh
Sum of electronic and thermal Energies -1098.046439 Eh
Sum of electronic and thermal Enthalpies -1098.045495 Eh
Sum of electronic and thermal Free Energies -1098.120303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5260 -3.2243 -0.5597 9.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3285 -140.1057 -130.1152 -0.9291 2.4696 3.7083

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