GENERAL INFO

Title: 000269556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N6O2
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: -791.202946992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 4.9264 -0.3117 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8693 -96.3463 -96.5141 0.0902 1.8304 0.6983

JOB |

Energies

Energy Value Units
SCF Done: -791.202941210 Eh
Zero-point correction 0.238904 Eh
Thermal correction to Energy 0.254810 Eh
Thermal correction to Enthalpy 0.255754 Eh
Thermal correction to Gibbs Free Energy 0.194442 Eh
Sum of electronic and zero-point Energies -790.964037 Eh
Sum of electronic and thermal Energies -790.948131 Eh
Sum of electronic and thermal Enthalpies -790.947187 Eh
Sum of electronic and thermal Free Energies -791.008499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7352 4.9622 0.2507 5.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7153 -95.9716 -96.5234 1.2456 1.7593 -0.6578

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