GENERAL INFO

Title: 000100053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 3
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: -942.450981635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0574 -3.1081 -1.0337 4.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1778 -102.9711 -119.2496 -0.5436 6.6765 0.6609

JOB |

Energies

Energy Value Units
SCF Done: -942.450978864 Eh
Zero-point correction 0.256040 Eh
Thermal correction to Energy 0.273249 Eh
Thermal correction to Enthalpy 0.274194 Eh
Thermal correction to Gibbs Free Energy 0.211120 Eh
Sum of electronic and zero-point Energies -942.194939 Eh
Sum of electronic and thermal Energies -942.177729 Eh
Sum of electronic and thermal Enthalpies -942.176785 Eh
Sum of electronic and thermal Free Energies -942.239859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3963 -2.7419 -1.0134 4.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5400 -102.5872 -119.1077 -3.0897 6.9413 -0.3880

Report data Creative Commons License
This HTML file Creative Commons License