GENERAL INFO

Title: 000236207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6O2
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: -947.051569538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0655 -2.2379 0.7522 6.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3489 -115.9542 -119.3729 3.6589 4.7417 -2.2095

JOB |

Energies

Energy Value Units
SCF Done: -947.051515407 Eh
Zero-point correction 0.327138 Eh
Thermal correction to Energy 0.348058 Eh
Thermal correction to Enthalpy 0.349002 Eh
Thermal correction to Gibbs Free Energy 0.276550 Eh
Sum of electronic and zero-point Energies -946.724377 Eh
Sum of electronic and thermal Energies -946.703457 Eh
Sum of electronic and thermal Enthalpies -946.702513 Eh
Sum of electronic and thermal Free Energies -946.774965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9740 2.5815 0.1262 6.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8879 -115.2569 -119.8129 -0.8705 -5.0602 -0.8429

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