GENERAL INFO

Title: 000018212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15652
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: -662.000482276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1326 -2.3687 0.0272 3.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6987 -77.8619 -85.3942 9.5319 -1.1248 -0.5526

JOB |

Energies

Energy Value Units
SCF Done: -662.000490081 Eh
Zero-point correction 0.238617 Eh
Thermal correction to Energy 0.254280 Eh
Thermal correction to Enthalpy 0.255224 Eh
Thermal correction to Gibbs Free Energy 0.194301 Eh
Sum of electronic and zero-point Energies -661.761873 Eh
Sum of electronic and thermal Energies -661.746210 Eh
Sum of electronic and thermal Enthalpies -661.745266 Eh
Sum of electronic and thermal Free Energies -661.806189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -2.4093 -0.0327 3.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7249 -78.3295 -85.3892 9.6464 -1.1416 -0.4900

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