GENERAL INFO

Title: 000065720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1060.32810359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.1291 -0.0029 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1865 -125.3946 -130.2903 0.0040 -2.8317 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1060.32810220 Eh
Zero-point correction 0.267776 Eh
Thermal correction to Energy 0.287943 Eh
Thermal correction to Enthalpy 0.288887 Eh
Thermal correction to Gibbs Free Energy 0.214650 Eh
Sum of electronic and zero-point Energies -1060.060326 Eh
Sum of electronic and thermal Energies -1060.040159 Eh
Sum of electronic and thermal Enthalpies -1060.039215 Eh
Sum of electronic and thermal Free Energies -1060.113452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0031 -4.1293 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5226 -129.9536 -124.9330 4.2451 -0.0051 0.0065

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