GENERAL INFO

Title: 000198140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 1
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: -703.592880269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1367 -1.2350 0.8951 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5460 -76.0704 -97.8122 1.5675 -2.1538 -2.5440

JOB |

Energies

Energy Value Units
SCF Done: -703.592880836 Eh
Zero-point correction 0.230365 Eh
Thermal correction to Energy 0.244829 Eh
Thermal correction to Enthalpy 0.245773 Eh
Thermal correction to Gibbs Free Energy 0.187602 Eh
Sum of electronic and zero-point Energies -703.362516 Eh
Sum of electronic and thermal Energies -703.348052 Eh
Sum of electronic and thermal Enthalpies -703.347108 Eh
Sum of electronic and thermal Free Energies -703.405279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1399 -1.2570 0.8558 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3091 -76.1879 -97.6127 1.6590 -2.1984 -2.7866

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