GENERAL INFO

Title: 000252193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O3
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: -1054.16303279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7990 3.7172 0.2670 8.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7602 -128.7166 -126.4365 3.7592 0.7441 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -1054.16305102 Eh
Zero-point correction 0.224829 Eh
Thermal correction to Energy 0.243130 Eh
Thermal correction to Enthalpy 0.244074 Eh
Thermal correction to Gibbs Free Energy 0.176342 Eh
Sum of electronic and zero-point Energies -1053.938222 Eh
Sum of electronic and thermal Energies -1053.919921 Eh
Sum of electronic and thermal Enthalpies -1053.918977 Eh
Sum of electronic and thermal Free Energies -1053.986709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9230 3.4546 -0.0020 8.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3837 -129.2798 -126.4445 4.1448 0.0770 -0.0387

Report data Creative Commons License
This HTML file Creative Commons License