GENERAL INFO

Title: 000203007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 1
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: -760.096470122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3363 -2.0033 -0.2446 6.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1218 -97.5054 -105.7175 3.7004 0.5209 2.1414

JOB |

Energies

Energy Value Units
SCF Done: -760.096455912 Eh
Zero-point correction 0.269170 Eh
Thermal correction to Energy 0.285339 Eh
Thermal correction to Enthalpy 0.286284 Eh
Thermal correction to Gibbs Free Energy 0.223516 Eh
Sum of electronic and zero-point Energies -759.827286 Eh
Sum of electronic and thermal Energies -759.811116 Eh
Sum of electronic and thermal Enthalpies -759.810172 Eh
Sum of electronic and thermal Free Energies -759.872940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0479 2.6471 -0.7971 6.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2070 -97.8188 -103.3578 -6.4446 6.4829 1.9455

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