GENERAL INFO

Title: 000266215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O
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: -816.519967864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6992 -0.2576 1.4381 2.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4169 -103.3527 -110.5915 -4.2704 -0.7062 5.1491

JOB |

Energies

Energy Value Units
SCF Done: -816.519958124 Eh
Zero-point correction 0.304420 Eh
Thermal correction to Energy 0.324215 Eh
Thermal correction to Enthalpy 0.325160 Eh
Thermal correction to Gibbs Free Energy 0.254890 Eh
Sum of electronic and zero-point Energies -816.215538 Eh
Sum of electronic and thermal Energies -816.195743 Eh
Sum of electronic and thermal Enthalpies -816.194799 Eh
Sum of electronic and thermal Free Energies -816.265068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 0.3399 -1.4614 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6711 -100.8561 -113.3616 3.8470 0.6341 -0.6690

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