GENERAL INFO

Title: 000202291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 3
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: -893.176205718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 -2.9721 1.4077 3.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7178 -109.0004 -110.4959 -7.0291 1.2848 -0.8614

JOB |

Energies

Energy Value Units
SCF Done: -893.176209405 Eh
Zero-point correction 0.265824 Eh
Thermal correction to Energy 0.284342 Eh
Thermal correction to Enthalpy 0.285286 Eh
Thermal correction to Gibbs Free Energy 0.218062 Eh
Sum of electronic and zero-point Energies -892.910385 Eh
Sum of electronic and thermal Energies -892.891867 Eh
Sum of electronic and thermal Enthalpies -892.890923 Eh
Sum of electronic and thermal Free Energies -892.958147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1950 3.2667 -0.6555 3.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0022 -108.4624 -110.7658 8.1231 0.5177 -0.3703

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