GENERAL INFO

Title: 000286482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O4
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: -1016.45497680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1229 1.6646 3.8347 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6508 -116.4174 -114.5065 4.4326 10.7113 -4.9152

JOB |

Energies

Energy Value Units
SCF Done: -1016.45498008 Eh
Zero-point correction 0.238350 Eh
Thermal correction to Energy 0.255383 Eh
Thermal correction to Enthalpy 0.256327 Eh
Thermal correction to Gibbs Free Energy 0.193193 Eh
Sum of electronic and zero-point Energies -1016.216630 Eh
Sum of electronic and thermal Energies -1016.199597 Eh
Sum of electronic and thermal Enthalpies -1016.198653 Eh
Sum of electronic and thermal Free Energies -1016.261787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7118 -4.5434 -0.2373 5.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9321 -119.4937 -112.5305 -10.1984 -0.4029 3.4441

Report data Creative Commons License
This HTML file Creative Commons License