GENERAL INFO

Title: 000001656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/761
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: -606.762473001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5096 3.8691 0.2445 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9846 -73.6848 -79.0295 7.7840 5.3656 -4.2397

JOB |

Energies

Energy Value Units
SCF Done: -606.762485669 Eh
Zero-point correction 0.233324 Eh
Thermal correction to Energy 0.248582 Eh
Thermal correction to Enthalpy 0.249526 Eh
Thermal correction to Gibbs Free Energy 0.188870 Eh
Sum of electronic and zero-point Energies -606.529162 Eh
Sum of electronic and thermal Energies -606.513903 Eh
Sum of electronic and thermal Enthalpies -606.512959 Eh
Sum of electronic and thermal Free Energies -606.573616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2287 3.9621 0.3179 4.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0294 -75.1251 -79.3488 7.8471 5.0597 -4.8466

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