GENERAL INFO

Title: 000089011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -836.190883346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1303 -1.9248 -0.6461 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4007 -142.9640 -110.4200 5.4986 5.4006 -1.1454

JOB |

Energies

Energy Value Units
SCF Done: -836.190829099 Eh
Zero-point correction 0.277625 Eh
Thermal correction to Energy 0.297089 Eh
Thermal correction to Enthalpy 0.298033 Eh
Thermal correction to Gibbs Free Energy 0.226453 Eh
Sum of electronic and zero-point Energies -835.913204 Eh
Sum of electronic and thermal Energies -835.893740 Eh
Sum of electronic and thermal Enthalpies -835.892796 Eh
Sum of electronic and thermal Free Energies -835.964376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 1.8677 0.6184 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9941 -143.6623 -110.4068 -5.2816 -5.1809 -0.9966

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