GENERAL INFO

Title: 000037553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -741.733143207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2134 -3.0824 -0.0567 4.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7644 -95.4535 -105.6664 -8.3951 0.9287 1.6310

JOB |

Energies

Energy Value Units
SCF Done: -741.733144853 Eh
Zero-point correction 0.236260 Eh
Thermal correction to Energy 0.250811 Eh
Thermal correction to Enthalpy 0.251755 Eh
Thermal correction to Gibbs Free Energy 0.192805 Eh
Sum of electronic and zero-point Energies -741.496885 Eh
Sum of electronic and thermal Energies -741.482334 Eh
Sum of electronic and thermal Enthalpies -741.481389 Eh
Sum of electronic and thermal Free Energies -741.540340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2481 3.0461 0.0291 4.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5830 -95.6359 -105.7668 -7.7856 -0.9191 -1.4182

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