GENERAL INFO

Title: 000211799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N4O4
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: -990.224027163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.6185 0.0064 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5387 -114.0013 -123.5322 -0.0201 6.4561 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -990.224030694 Eh
Zero-point correction 0.367722 Eh
Thermal correction to Energy 0.390688 Eh
Thermal correction to Enthalpy 0.391633 Eh
Thermal correction to Gibbs Free Energy 0.312589 Eh
Sum of electronic and zero-point Energies -989.856309 Eh
Sum of electronic and thermal Energies -989.833342 Eh
Sum of electronic and thermal Enthalpies -989.832398 Eh
Sum of electronic and thermal Free Energies -989.911442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.6185 -0.0017 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3166 -114.8399 -123.7544 -0.0052 -7.2928 0.0050

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