GENERAL INFO

Title: 000225057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2
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: -836.515663165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1252 -0.0102 -0.2288 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2607 -113.8256 -107.0828 1.9289 1.2824 -1.1751

JOB |

Energies

Energy Value Units
SCF Done: -836.515612143 Eh
Zero-point correction 0.295418 Eh
Thermal correction to Energy 0.313249 Eh
Thermal correction to Enthalpy 0.314193 Eh
Thermal correction to Gibbs Free Energy 0.249111 Eh
Sum of electronic and zero-point Energies -836.220194 Eh
Sum of electronic and thermal Energies -836.202363 Eh
Sum of electronic and thermal Enthalpies -836.201419 Eh
Sum of electronic and thermal Free Energies -836.266501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1259 0.0994 -0.1845 5.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3189 -114.0592 -106.8762 2.0519 -0.9511 0.3366

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