GENERAL INFO

Title: 000197058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117197
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: -836.186619630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9348 1.5394 -0.1373 1.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9434 -96.8542 -119.6580 -0.1830 -1.0866 -1.6588

JOB |

Energies

Energy Value Units
SCF Done: -836.186614964 Eh
Zero-point correction 0.278559 Eh
Thermal correction to Energy 0.296845 Eh
Thermal correction to Enthalpy 0.297789 Eh
Thermal correction to Gibbs Free Energy 0.232475 Eh
Sum of electronic and zero-point Energies -835.908056 Eh
Sum of electronic and thermal Energies -835.889770 Eh
Sum of electronic and thermal Enthalpies -835.888826 Eh
Sum of electronic and thermal Free Energies -835.954140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 1.5396 -0.0159 1.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9476 -97.0766 -119.7987 -0.4600 0.0893 -0.0329

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