GENERAL INFO

Title: 000176825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1021.14429508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.8151 3.4483 4.3338 18.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3951 -124.5446 -124.5890 -5.9395 -5.2163 -7.1250

JOB |

Energies

Energy Value Units
SCF Done: -1021.14438287 Eh
Zero-point correction 0.241172 Eh
Thermal correction to Energy 0.259690 Eh
Thermal correction to Enthalpy 0.260634 Eh
Thermal correction to Gibbs Free Energy 0.193903 Eh
Sum of electronic and zero-point Energies -1020.903211 Eh
Sum of electronic and thermal Energies -1020.884693 Eh
Sum of electronic and thermal Enthalpies -1020.883748 Eh
Sum of electronic and thermal Free Energies -1020.950480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4183 -2.9667 0.0475 18.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3364 -129.1277 -118.7826 -6.5703 -3.3945 3.1172

Report data Creative Commons License
This HTML file Creative Commons License