GENERAL INFO

Title: 000239978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152836
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: -836.423240208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1810 0.6083 -0.0485 2.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3888 -102.9912 -107.4602 5.3155 -0.4090 -1.4790

JOB |

Energies

Energy Value Units
SCF Done: -836.423223768 Eh
Zero-point correction 0.299504 Eh
Thermal correction to Energy 0.315405 Eh
Thermal correction to Enthalpy 0.316350 Eh
Thermal correction to Gibbs Free Energy 0.254749 Eh
Sum of electronic and zero-point Energies -836.123720 Eh
Sum of electronic and thermal Energies -836.107818 Eh
Sum of electronic and thermal Enthalpies -836.106874 Eh
Sum of electronic and thermal Free Energies -836.168475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1878 0.5429 0.2239 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2838 -103.9647 -106.5372 -5.3888 -1.5248 2.4075

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