GENERAL INFO

Title: 000002385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 8 O 2
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: -1244.32505929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2568 4.4897 1.6899 4.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7111 -139.4293 -162.0819 13.9855 -10.6018 -7.2473

JOB |

Energies

Energy Value Units
SCF Done: -1244.32501571 Eh
Zero-point correction 0.323666 Eh
Thermal correction to Energy 0.346966 Eh
Thermal correction to Enthalpy 0.347910 Eh
Thermal correction to Gibbs Free Energy 0.269244 Eh
Sum of electronic and zero-point Energies -1244.001349 Eh
Sum of electronic and thermal Energies -1243.978050 Eh
Sum of electronic and thermal Enthalpies -1243.977106 Eh
Sum of electronic and thermal Free Energies -1244.055772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1643 -3.1659 -3.6360 4.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2883 -138.2445 -163.3125 -17.8560 5.1089 4.3114

Report data Creative Commons License
This HTML file Creative Commons License