GENERAL INFO

Title: 000245287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O
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: -868.262582499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2514 -3.2035 0.7520 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2050 -114.1055 -96.4690 -5.5436 -0.0210 -3.8363

JOB |

Energies

Energy Value Units
SCF Done: -868.262555833 Eh
Zero-point correction 0.255481 Eh
Thermal correction to Energy 0.273510 Eh
Thermal correction to Enthalpy 0.274454 Eh
Thermal correction to Gibbs Free Energy 0.209069 Eh
Sum of electronic and zero-point Energies -868.007075 Eh
Sum of electronic and thermal Energies -867.989046 Eh
Sum of electronic and thermal Enthalpies -867.988102 Eh
Sum of electronic and thermal Free Energies -868.053487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -2.0555 -2.2613 3.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0707 -98.2179 -113.4262 -0.5675 -1.7951 -6.4775

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