GENERAL INFO

Title: 000225056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134916
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: -836.517892013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7951 -0.0220 0.0145 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8696 -113.1510 -106.3990 -2.1665 0.0286 0.0860

JOB |

Energies

Energy Value Units
SCF Done: -836.517891160 Eh
Zero-point correction 0.295325 Eh
Thermal correction to Energy 0.314189 Eh
Thermal correction to Enthalpy 0.315133 Eh
Thermal correction to Gibbs Free Energy 0.246982 Eh
Sum of electronic and zero-point Energies -836.222566 Eh
Sum of electronic and thermal Energies -836.203702 Eh
Sum of electronic and thermal Enthalpies -836.202758 Eh
Sum of electronic and thermal Free Energies -836.270910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7952 -0.0152 -0.0027 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5634 -113.1582 -106.3982 2.1541 -0.0069 0.0410

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