GENERAL INFO

Title: 000167124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -987.831419729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 -4.5091 -0.6044 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0968 -141.9063 -120.4435 6.6056 -12.1016 -2.1290

JOB |

Energies

Energy Value Units
SCF Done: -987.831423940 Eh
Zero-point correction 0.325105 Eh
Thermal correction to Energy 0.347045 Eh
Thermal correction to Enthalpy 0.347989 Eh
Thermal correction to Gibbs Free Energy 0.272230 Eh
Sum of electronic and zero-point Energies -987.506319 Eh
Sum of electronic and thermal Energies -987.484379 Eh
Sum of electronic and thermal Enthalpies -987.483435 Eh
Sum of electronic and thermal Free Energies -987.559194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 -4.4971 -0.6180 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4303 -142.4163 -120.7343 5.5060 -11.7250 -1.6348

Report data Creative Commons License
This HTML file Creative Commons License