GENERAL INFO

Title: 000103256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2
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: -589.697899031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1921 1.7289 1.6337 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8219 -75.6045 -73.3004 6.5061 0.5032 3.6185

JOB |

Energies

Energy Value Units
SCF Done: -589.697884815 Eh
Zero-point correction 0.226482 Eh
Thermal correction to Energy 0.241333 Eh
Thermal correction to Enthalpy 0.242277 Eh
Thermal correction to Gibbs Free Energy 0.182841 Eh
Sum of electronic and zero-point Energies -589.471403 Eh
Sum of electronic and thermal Energies -589.456552 Eh
Sum of electronic and thermal Enthalpies -589.455607 Eh
Sum of electronic and thermal Free Energies -589.515044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 0.8057 -2.2467 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0760 -76.1695 -71.0393 -7.8124 3.6287 -1.8490

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