GENERAL INFO

Title: 000124443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 4
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: -986.780074867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1231 -1.0513 0.7515 2.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0616 -115.6857 -137.5175 1.9448 0.3858 -3.4128

JOB |

Energies

Energy Value Units
SCF Done: -986.780107159 Eh
Zero-point correction 0.304989 Eh
Thermal correction to Energy 0.324682 Eh
Thermal correction to Enthalpy 0.325626 Eh
Thermal correction to Gibbs Free Energy 0.254224 Eh
Sum of electronic and zero-point Energies -986.475118 Eh
Sum of electronic and thermal Energies -986.455425 Eh
Sum of electronic and thermal Enthalpies -986.454481 Eh
Sum of electronic and thermal Free Energies -986.525883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0896 -0.0383 1.3452 2.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2461 -132.7624 -120.5693 1.2508 -0.2714 -9.6536

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