GENERAL INFO

Title: 000276800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174473
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: -868.321004948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9625 -2.3194 -1.1390 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0094 -85.7949 -111.0803 15.5166 5.4437 15.8078

JOB |

Energies

Energy Value Units
SCF Done: -868.321020092 Eh
Zero-point correction 0.256254 Eh
Thermal correction to Energy 0.273596 Eh
Thermal correction to Enthalpy 0.274540 Eh
Thermal correction to Gibbs Free Energy 0.210354 Eh
Sum of electronic and zero-point Energies -868.064766 Eh
Sum of electronic and thermal Energies -868.047424 Eh
Sum of electronic and thermal Enthalpies -868.046480 Eh
Sum of electronic and thermal Free Energies -868.110666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6289 1.9001 -0.0957 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0862 -87.7631 -118.8046 17.0414 -0.3296 -0.2171

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