GENERAL INFO

Title: 000194139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 6 O 2
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: -1023.12311597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5492 3.7618 1.0212 4.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3588 -136.5244 -129.5589 -0.9203 -7.5095 7.8458

JOB |

Energies

Energy Value Units
SCF Done: -1023.12305941 Eh
Zero-point correction 0.338249 Eh
Thermal correction to Energy 0.361008 Eh
Thermal correction to Enthalpy 0.361952 Eh
Thermal correction to Gibbs Free Energy 0.281052 Eh
Sum of electronic and zero-point Energies -1022.784810 Eh
Sum of electronic and thermal Energies -1022.762052 Eh
Sum of electronic and thermal Enthalpies -1022.761107 Eh
Sum of electronic and thermal Free Energies -1022.842007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6691 -3.6430 -1.1401 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2333 -138.0812 -127.1333 -0.2809 8.1922 7.0394

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