GENERAL INFO

Title: 000254185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O4
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: -1114.44645998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.9797 -0.0007 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8554 -138.9950 -129.9358 -0.0063 8.9250 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1114.44646348 Eh
Zero-point correction 0.263951 Eh
Thermal correction to Energy 0.283773 Eh
Thermal correction to Enthalpy 0.284717 Eh
Thermal correction to Gibbs Free Energy 0.210517 Eh
Sum of electronic and zero-point Energies -1114.182512 Eh
Sum of electronic and thermal Energies -1114.162691 Eh
Sum of electronic and thermal Enthalpies -1114.161746 Eh
Sum of electronic and thermal Free Energies -1114.235946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.9798 0.0001 1.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0157 -138.7104 -129.7758 0.0027 9.2502 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License