GENERAL INFO

Title: 000131013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 3
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: -1065.07726346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 -2.5289 -2.3432 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4660 -135.1646 -144.4993 3.3460 -14.0349 -2.7045

JOB |

Energies

Energy Value Units
SCF Done: -1065.07735872 Eh
Zero-point correction 0.348037 Eh
Thermal correction to Energy 0.369341 Eh
Thermal correction to Enthalpy 0.370285 Eh
Thermal correction to Gibbs Free Energy 0.295688 Eh
Sum of electronic and zero-point Energies -1064.729322 Eh
Sum of electronic and thermal Energies -1064.708018 Eh
Sum of electronic and thermal Enthalpies -1064.707074 Eh
Sum of electronic and thermal Free Energies -1064.781671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8069 0.3011 3.5402 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8356 -138.4438 -142.5752 -12.1019 -3.0144 -5.4285

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