GENERAL INFO

Title: 000089153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 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: -834.287261076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 2.3183 1.2940 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5868 -94.4300 -102.4732 3.6046 -3.7514 3.2191

JOB |

Energies

Energy Value Units
SCF Done: -834.287264659 Eh
Zero-point correction 0.262548 Eh
Thermal correction to Energy 0.281637 Eh
Thermal correction to Enthalpy 0.282582 Eh
Thermal correction to Gibbs Free Energy 0.214245 Eh
Sum of electronic and zero-point Energies -834.024717 Eh
Sum of electronic and thermal Energies -834.005627 Eh
Sum of electronic and thermal Enthalpies -834.004683 Eh
Sum of electronic and thermal Free Energies -834.073019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5907 -2.1803 1.4741 2.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1751 -94.3106 -102.0636 4.7561 4.1242 -3.3340

Report data Creative Commons License
This HTML file Creative Commons License