GENERAL INFO

Title: 000220487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2
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: -926.253957652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -5.7884 -0.0004 5.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3840 -78.8213 -117.9996 -0.0285 -0.0483 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -926.253958096 Eh
Zero-point correction 0.248364 Eh
Thermal correction to Energy 0.267388 Eh
Thermal correction to Enthalpy 0.268333 Eh
Thermal correction to Gibbs Free Energy 0.193664 Eh
Sum of electronic and zero-point Energies -926.005594 Eh
Sum of electronic and thermal Energies -925.986570 Eh
Sum of electronic and thermal Enthalpies -925.985626 Eh
Sum of electronic and thermal Free Energies -926.060294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -5.7884 0.0004 5.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3826 -79.7564 -118.0010 0.0052 -0.0146 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License