GENERAL INFO

Title: 000236836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O
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: -660.773738103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 4.2961 -0.8856 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2013 -74.1592 -82.0688 9.4633 3.2882 0.8730

JOB |

Energies

Energy Value Units
SCF Done: -660.773707163 Eh
Zero-point correction 0.220869 Eh
Thermal correction to Energy 0.233442 Eh
Thermal correction to Enthalpy 0.234386 Eh
Thermal correction to Gibbs Free Energy 0.182363 Eh
Sum of electronic and zero-point Energies -660.552838 Eh
Sum of electronic and thermal Energies -660.540265 Eh
Sum of electronic and thermal Enthalpies -660.539321 Eh
Sum of electronic and thermal Free Energies -660.591344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 -4.2155 -1.1068 4.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2336 -75.6306 -82.2111 10.5230 -2.7797 -0.4869

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