GENERAL INFO

Title: 000181410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106157
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: -741.886679949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4696 2.7884 0.7203 3.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6728 -81.6434 -97.1562 -1.7536 -1.0721 4.2218

JOB |

Energies

Energy Value Units
SCF Done: -741.886681141 Eh
Zero-point correction 0.248418 Eh
Thermal correction to Energy 0.264901 Eh
Thermal correction to Enthalpy 0.265845 Eh
Thermal correction to Gibbs Free Energy 0.202395 Eh
Sum of electronic and zero-point Energies -741.638263 Eh
Sum of electronic and thermal Energies -741.621781 Eh
Sum of electronic and thermal Enthalpies -741.620836 Eh
Sum of electronic and thermal Free Energies -741.684287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4613 2.7964 -0.7066 3.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8803 -81.8740 -97.2870 2.0944 -1.0581 -3.9485

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