GENERAL INFO

Title: 000242096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O
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: -815.383492701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7665 3.7890 -1.3668 4.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7840 -105.4602 -108.3799 -4.0532 -7.2299 4.0685

JOB |

Energies

Energy Value Units
SCF Done: -815.383475802 Eh
Zero-point correction 0.287530 Eh
Thermal correction to Energy 0.304376 Eh
Thermal correction to Enthalpy 0.305320 Eh
Thermal correction to Gibbs Free Energy 0.239409 Eh
Sum of electronic and zero-point Energies -815.095945 Eh
Sum of electronic and thermal Energies -815.079100 Eh
Sum of electronic and thermal Enthalpies -815.078155 Eh
Sum of electronic and thermal Free Energies -815.144067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8018 -3.7741 1.3613 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4155 -105.7667 -108.8539 3.4437 6.9235 4.0604

Report data Creative Commons License
This HTML file Creative Commons License