GENERAL INFO

Title: 000063563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -988.877654904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2934 0.0907 -0.8495 3.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3046 -131.6161 -116.1816 2.6833 -0.7277 2.8366

JOB |

Energies

Energy Value Units
SCF Done: -988.877655716 Eh
Zero-point correction 0.333482 Eh
Thermal correction to Energy 0.354693 Eh
Thermal correction to Enthalpy 0.355637 Eh
Thermal correction to Gibbs Free Energy 0.280416 Eh
Sum of electronic and zero-point Energies -988.544174 Eh
Sum of electronic and thermal Energies -988.522963 Eh
Sum of electronic and thermal Enthalpies -988.522019 Eh
Sum of electronic and thermal Free Energies -988.597240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1366 0.1688 -1.3083 3.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5549 -131.9124 -115.8643 1.9876 1.1154 2.2222

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