GENERAL INFO

Title: 000036017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 2
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: -851.306280615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3474 4.1606 0.0189 7.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9090 -99.8594 -106.3841 -27.4589 -0.1778 -0.0508

JOB |

Energies

Energy Value Units
SCF Done: -851.306279464 Eh
Zero-point correction 0.261501 Eh
Thermal correction to Energy 0.279112 Eh
Thermal correction to Enthalpy 0.280056 Eh
Thermal correction to Gibbs Free Energy 0.211488 Eh
Sum of electronic and zero-point Energies -851.044778 Eh
Sum of electronic and thermal Energies -851.027168 Eh
Sum of electronic and thermal Enthalpies -851.026224 Eh
Sum of electronic and thermal Free Energies -851.094791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2862 4.2525 0.0277 7.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6290 -100.7519 -106.3841 -29.3582 -0.2025 -0.0382

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