GENERAL INFO

Title: 000002574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 1
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: -606.701890670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9012 -1.0901 2.4893 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7581 -73.2584 -72.2744 18.2164 0.0505 -7.1013

JOB |

Energies

Energy Value Units
SCF Done: -606.701903439 Eh
Zero-point correction 0.225226 Eh
Thermal correction to Energy 0.238846 Eh
Thermal correction to Enthalpy 0.239790 Eh
Thermal correction to Gibbs Free Energy 0.183235 Eh
Sum of electronic and zero-point Energies -606.476677 Eh
Sum of electronic and thermal Energies -606.463057 Eh
Sum of electronic and thermal Enthalpies -606.462113 Eh
Sum of electronic and thermal Free Energies -606.518668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7123 -2.2905 -1.7894 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3134 -75.2536 -77.1052 -19.8993 5.3808 8.9979

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