GENERAL INFO

Title: 000065102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38683
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: -942.463479834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 -1.0857 -2.3265 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7612 -112.6135 -110.5940 -0.7028 9.5758 3.3880

JOB |

Energies

Energy Value Units
SCF Done: -942.463439173 Eh
Zero-point correction 0.256177 Eh
Thermal correction to Energy 0.273481 Eh
Thermal correction to Enthalpy 0.274425 Eh
Thermal correction to Gibbs Free Energy 0.210419 Eh
Sum of electronic and zero-point Energies -942.207262 Eh
Sum of electronic and thermal Energies -942.189958 Eh
Sum of electronic and thermal Enthalpies -942.189014 Eh
Sum of electronic and thermal Free Energies -942.253020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 -0.7090 2.4714 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9195 -113.4397 -109.8905 3.3339 9.1186 -2.3639

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