GENERAL INFO

Title: 000193728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 4
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: -1098.57541584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5431 -2.9044 -0.7600 9.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3520 -141.2810 -130.0923 5.0876 0.2247 10.7145

JOB |

Energies

Energy Value Units
SCF Done: -1098.57542486 Eh
Zero-point correction 0.274909 Eh
Thermal correction to Energy 0.294910 Eh
Thermal correction to Enthalpy 0.295854 Eh
Thermal correction to Gibbs Free Energy 0.225695 Eh
Sum of electronic and zero-point Energies -1098.300516 Eh
Sum of electronic and thermal Energies -1098.280515 Eh
Sum of electronic and thermal Enthalpies -1098.279571 Eh
Sum of electronic and thermal Free Energies -1098.349730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0261 0.4760 0.5456 9.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2817 -138.3866 -130.2692 -5.0292 2.8428 10.4894

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