GENERAL INFO

Title: 000049857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -741.962716611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 2.9178 0.6124 2.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2538 -72.4238 -95.3417 3.6399 -3.3404 4.5357

JOB |

Energies

Energy Value Units
SCF Done: -741.962711192 Eh
Zero-point correction 0.249382 Eh
Thermal correction to Energy 0.266298 Eh
Thermal correction to Enthalpy 0.267242 Eh
Thermal correction to Gibbs Free Energy 0.200812 Eh
Sum of electronic and zero-point Energies -741.713329 Eh
Sum of electronic and thermal Energies -741.696414 Eh
Sum of electronic and thermal Enthalpies -741.695469 Eh
Sum of electronic and thermal Free Energies -741.761899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 2.9835 0.0098 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6183 -71.4788 -95.9520 -0.0397 -2.1784 -0.0107

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