GENERAL INFO

Title: 000277308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173878
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: -1059.14579814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6923 2.4003 1.4074 6.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9977 -111.1845 -126.4723 12.2726 8.7633 7.0257

JOB |

Energies

Energy Value Units
SCF Done: -1059.14578208 Eh
Zero-point correction 0.245265 Eh
Thermal correction to Energy 0.264974 Eh
Thermal correction to Enthalpy 0.265918 Eh
Thermal correction to Gibbs Free Energy 0.193938 Eh
Sum of electronic and zero-point Energies -1058.900517 Eh
Sum of electronic and thermal Energies -1058.880808 Eh
Sum of electronic and thermal Enthalpies -1058.879864 Eh
Sum of electronic and thermal Free Energies -1058.951844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3487 -3.3835 0.2940 6.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0787 -111.6789 -128.8022 17.5449 -4.6771 -0.9899

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