GENERAL INFO

Title: 000021051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5 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: -1075.12953382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1077 -3.6064 0.0001 8.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6448 -116.5508 -130.0575 -24.9798 -0.1024 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1075.12953028 Eh
Zero-point correction 0.232167 Eh
Thermal correction to Energy 0.251943 Eh
Thermal correction to Enthalpy 0.252888 Eh
Thermal correction to Gibbs Free Energy 0.177848 Eh
Sum of electronic and zero-point Energies -1074.897363 Eh
Sum of electronic and thermal Energies -1074.877587 Eh
Sum of electronic and thermal Enthalpies -1074.876643 Eh
Sum of electronic and thermal Free Energies -1074.951683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1238 -3.5700 -0.0048 8.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5468 -116.9182 -130.0574 25.4624 -0.0433 0.0253

Report data Creative Commons License
This HTML file Creative Commons License