GENERAL INFO

Title: 000083549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -796.873797789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2117 -0.4669 -0.1950 10.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9013 -91.3245 -110.3226 2.2871 -0.3529 1.3195

JOB |

Energies

Energy Value Units
SCF Done: -796.873786399 Eh
Zero-point correction 0.250503 Eh
Thermal correction to Energy 0.266809 Eh
Thermal correction to Enthalpy 0.267753 Eh
Thermal correction to Gibbs Free Energy 0.205265 Eh
Sum of electronic and zero-point Energies -796.623284 Eh
Sum of electronic and thermal Energies -796.606978 Eh
Sum of electronic and thermal Enthalpies -796.606033 Eh
Sum of electronic and thermal Free Energies -796.668521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2049 0.6323 0.0093 10.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8779 -91.2975 -110.4275 -2.4327 0.0953 0.0049

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