GENERAL INFO

Title: 000244651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149071
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: -836.383763057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0033 0.0000 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6001 -110.0604 -110.4820 0.0881 17.9496 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -836.383767583 Eh
Zero-point correction 0.287568 Eh
Thermal correction to Energy 0.308672 Eh
Thermal correction to Enthalpy 0.309617 Eh
Thermal correction to Gibbs Free Energy 0.235260 Eh
Sum of electronic and zero-point Energies -836.096200 Eh
Sum of electronic and thermal Energies -836.075095 Eh
Sum of electronic and thermal Enthalpies -836.074151 Eh
Sum of electronic and thermal Free Energies -836.148508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0033 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5140 -111.5661 -110.0567 -16.0360 -0.0090 -0.0004

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