GENERAL INFO

Title: 000192810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -874.249918096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9587 -8.0078 -2.4777 11.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8898 -132.5436 -113.5136 8.0189 6.2363 -1.8453

JOB |

Energies

Energy Value Units
SCF Done: -874.249911141 Eh
Zero-point correction 0.285787 Eh
Thermal correction to Energy 0.303762 Eh
Thermal correction to Enthalpy 0.304706 Eh
Thermal correction to Gibbs Free Energy 0.236963 Eh
Sum of electronic and zero-point Energies -873.964124 Eh
Sum of electronic and thermal Energies -873.946149 Eh
Sum of electronic and thermal Enthalpies -873.945205 Eh
Sum of electronic and thermal Free Energies -874.012948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0180 -7.9269 -2.5455 11.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7842 -134.0050 -113.4354 6.3924 6.2985 -2.1012

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