GENERAL INFO

Title: 000223542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O3
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: -911.653227263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0081 0.4568 0.0015 6.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8396 -115.9162 -111.2781 2.9917 -0.0020 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -911.653226042 Eh
Zero-point correction 0.297170 Eh
Thermal correction to Energy 0.316812 Eh
Thermal correction to Enthalpy 0.317756 Eh
Thermal correction to Gibbs Free Energy 0.249724 Eh
Sum of electronic and zero-point Energies -911.356056 Eh
Sum of electronic and thermal Energies -911.336414 Eh
Sum of electronic and thermal Enthalpies -911.335470 Eh
Sum of electronic and thermal Free Energies -911.403502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0093 -0.4408 -0.0002 6.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4778 -115.9636 -111.2781 -2.7390 -0.0035 0.0014

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