GENERAL INFO

Title: 000016553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 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: -661.999087005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9352 10.3658 -3.2615 10.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1818 -87.7494 -85.3096 -5.1860 3.3106 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -661.999066271 Eh
Zero-point correction 0.238075 Eh
Thermal correction to Energy 0.253869 Eh
Thermal correction to Enthalpy 0.254813 Eh
Thermal correction to Gibbs Free Energy 0.193816 Eh
Sum of electronic and zero-point Energies -661.760991 Eh
Sum of electronic and thermal Energies -661.745198 Eh
Sum of electronic and thermal Enthalpies -661.744253 Eh
Sum of electronic and thermal Free Energies -661.805250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 -10.7995 -1.1336 10.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1596 -92.1615 -85.4439 -5.8127 -1.8367 0.3015

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