GENERAL INFO

Title: 000249426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N6O4
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: -1246.02915903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 -1.8813 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4849 -150.7346 -153.9395 -67.9188 -0.0191 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1246.02916040 Eh
Zero-point correction 0.293187 Eh
Thermal correction to Energy 0.316794 Eh
Thermal correction to Enthalpy 0.317738 Eh
Thermal correction to Gibbs Free Energy 0.235430 Eh
Sum of electronic and zero-point Energies -1245.735974 Eh
Sum of electronic and thermal Energies -1245.712367 Eh
Sum of electronic and thermal Enthalpies -1245.711423 Eh
Sum of electronic and thermal Free Energies -1245.793730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.8813 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3307 -150.8887 -153.8230 67.9002 0.0016 0.0001

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