GENERAL INFO

Title: 000096474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 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: -514.546983108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9921 -2.0347 2.9801 3.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5207 -60.9680 -68.9252 -8.0733 5.4035 -1.9749

JOB |

Energies

Energy Value Units
SCF Done: -514.546951477 Eh
Zero-point correction 0.226059 Eh
Thermal correction to Energy 0.237657 Eh
Thermal correction to Enthalpy 0.238602 Eh
Thermal correction to Gibbs Free Energy 0.189360 Eh
Sum of electronic and zero-point Energies -514.320893 Eh
Sum of electronic and thermal Energies -514.309294 Eh
Sum of electronic and thermal Enthalpies -514.308350 Eh
Sum of electronic and thermal Free Energies -514.357591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -2.0722 2.9337 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5409 -60.8758 -69.1233 -7.9775 5.3244 -2.0702

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