GENERAL INFO

Title: 000097119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63814
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: -942.480759137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -0.1988 -2.6113 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8319 -103.8808 -112.8997 -0.3422 -4.9665 -4.3820

JOB |

Energies

Energy Value Units
SCF Done: -942.480722510 Eh
Zero-point correction 0.256590 Eh
Thermal correction to Energy 0.273837 Eh
Thermal correction to Enthalpy 0.274781 Eh
Thermal correction to Gibbs Free Energy 0.211044 Eh
Sum of electronic and zero-point Energies -942.224132 Eh
Sum of electronic and thermal Energies -942.206886 Eh
Sum of electronic and thermal Enthalpies -942.205942 Eh
Sum of electronic and thermal Free Energies -942.269679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 2.5093 0.6815 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9370 -112.6881 -102.3270 5.1654 2.4215 0.8213

Report data Creative Commons License
This HTML file Creative Commons License