GENERAL INFO

Title: 000267104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O4
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: -1059.30968005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2971 0.3970 0.0161 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5313 -128.8075 -127.0634 5.4499 -0.4046 0.0436

JOB |

Energies

Energy Value Units
SCF Done: -1059.30968218 Eh
Zero-point correction 0.249852 Eh
Thermal correction to Energy 0.267869 Eh
Thermal correction to Enthalpy 0.268813 Eh
Thermal correction to Gibbs Free Energy 0.202508 Eh
Sum of electronic and zero-point Energies -1059.059830 Eh
Sum of electronic and thermal Energies -1059.041813 Eh
Sum of electronic and thermal Enthalpies -1059.040869 Eh
Sum of electronic and thermal Free Energies -1059.107175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2945 0.4295 0.0201 5.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9298 -128.8580 -127.0632 5.2852 -0.2377 0.0111

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