GENERAL INFO

Title: 000159466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 8 O 1
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: -900.305749688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0523 -7.7104 -0.1220 10.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0062 -111.2022 -109.5264 -10.8511 -0.1939 -0.0928

JOB |

Energies

Energy Value Units
SCF Done: -900.305751678 Eh
Zero-point correction 0.234706 Eh
Thermal correction to Energy 0.250742 Eh
Thermal correction to Enthalpy 0.251686 Eh
Thermal correction to Gibbs Free Energy 0.188696 Eh
Sum of electronic and zero-point Energies -900.071045 Eh
Sum of electronic and thermal Energies -900.055010 Eh
Sum of electronic and thermal Enthalpies -900.054066 Eh
Sum of electronic and thermal Free Energies -900.117056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9943 -7.7637 -0.0670 10.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2792 -112.4553 -109.5250 -12.0841 -0.1048 -0.0828

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