GENERAL INFO

Title: 000070561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -836.502394830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8799 2.2129 0.6028 3.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9494 -108.3085 -107.2310 -8.5549 1.1806 0.7383

JOB |

Energies

Energy Value Units
SCF Done: -836.502412286 Eh
Zero-point correction 0.295167 Eh
Thermal correction to Energy 0.313088 Eh
Thermal correction to Enthalpy 0.314032 Eh
Thermal correction to Gibbs Free Energy 0.248123 Eh
Sum of electronic and zero-point Energies -836.207245 Eh
Sum of electronic and thermal Energies -836.189324 Eh
Sum of electronic and thermal Enthalpies -836.188380 Eh
Sum of electronic and thermal Free Energies -836.254290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 -2.1632 0.6440 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9754 -108.6587 -107.1830 -8.6620 -0.9142 -0.6725

Report data Creative Commons License
This HTML file Creative Commons License