GENERAL INFO

Title: 000100660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -798.165454284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9745 3.2961 -0.0198 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1615 -108.2144 -109.3938 -9.1774 0.2037 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -798.165454584 Eh
Zero-point correction 0.276052 Eh
Thermal correction to Energy 0.292388 Eh
Thermal correction to Enthalpy 0.293332 Eh
Thermal correction to Gibbs Free Energy 0.231580 Eh
Sum of electronic and zero-point Energies -797.889402 Eh
Sum of electronic and thermal Energies -797.873067 Eh
Sum of electronic and thermal Enthalpies -797.872122 Eh
Sum of electronic and thermal Free Energies -797.933875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9621 -3.3111 -0.0198 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8480 -108.2682 -109.3939 -9.2996 -0.2102 -0.0182

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