GENERAL INFO

Title: 000135877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70081
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: -741.869354726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6281 -2.4994 -0.6440 3.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8831 -84.0464 -96.5606 -9.4834 -0.3026 2.5171

JOB |

Energies

Energy Value Units
SCF Done: -741.869333100 Eh
Zero-point correction 0.249914 Eh
Thermal correction to Energy 0.266169 Eh
Thermal correction to Enthalpy 0.267113 Eh
Thermal correction to Gibbs Free Energy 0.205373 Eh
Sum of electronic and zero-point Energies -741.619419 Eh
Sum of electronic and thermal Energies -741.603164 Eh
Sum of electronic and thermal Enthalpies -741.602220 Eh
Sum of electronic and thermal Free Energies -741.663960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7376 -2.3335 0.7930 3.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1615 -85.1252 -96.0666 9.0358 -0.8959 -3.3803

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