GENERAL INFO

Title: 000031099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20423
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: -741.921438497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 2.7004 -0.0667 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3421 -86.0461 -98.1353 -5.6378 3.5428 0.9297

JOB |

Energies

Energy Value Units
SCF Done: -741.921428979 Eh
Zero-point correction 0.248624 Eh
Thermal correction to Energy 0.265775 Eh
Thermal correction to Enthalpy 0.266719 Eh
Thermal correction to Gibbs Free Energy 0.201436 Eh
Sum of electronic and zero-point Energies -741.672805 Eh
Sum of electronic and thermal Energies -741.655654 Eh
Sum of electronic and thermal Enthalpies -741.654710 Eh
Sum of electronic and thermal Free Energies -741.719993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4427 -2.6979 0.0678 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3827 -86.8214 -97.9990 -5.9219 -3.3340 -1.6378

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