GENERAL INFO

Title: 000056774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -723.206745912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0230 2.7520 -0.9250 4.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9297 -90.1754 -98.9770 -10.5261 -4.5212 -0.7130

JOB |

Energies

Energy Value Units
SCF Done: -723.206737671 Eh
Zero-point correction 0.283238 Eh
Thermal correction to Energy 0.300341 Eh
Thermal correction to Enthalpy 0.301285 Eh
Thermal correction to Gibbs Free Energy 0.238235 Eh
Sum of electronic and zero-point Energies -722.923500 Eh
Sum of electronic and thermal Energies -722.906397 Eh
Sum of electronic and thermal Enthalpies -722.905452 Eh
Sum of electronic and thermal Free Energies -722.968503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8586 -2.9532 -0.8221 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4579 -88.9066 -98.8626 -10.6760 5.2216 0.0720

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