GENERAL INFO

Title: 000001625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 4 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: -606.770352390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5723 -3.9197 -2.4436 4.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9616 -77.0432 -79.9194 5.1156 -4.2635 -2.9010

JOB |

Energies

Energy Value Units
SCF Done: -606.770366463 Eh
Zero-point correction 0.233246 Eh
Thermal correction to Energy 0.248518 Eh
Thermal correction to Enthalpy 0.249463 Eh
Thermal correction to Gibbs Free Energy 0.189196 Eh
Sum of electronic and zero-point Energies -606.537120 Eh
Sum of electronic and thermal Energies -606.521848 Eh
Sum of electronic and thermal Enthalpies -606.520904 Eh
Sum of electronic and thermal Free Energies -606.581170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1722 -3.7315 2.5230 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2480 -75.7608 -80.5643 -6.8764 -3.2709 3.4769

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