GENERAL INFO

Title: 000130870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -665.614118074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 1.9065 0.1052 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2805 -96.3058 -87.4798 7.0632 -3.6190 -2.3406

JOB |

Energies

Energy Value Units
SCF Done: -665.614163998 Eh
Zero-point correction 0.228465 Eh
Thermal correction to Energy 0.240705 Eh
Thermal correction to Enthalpy 0.241649 Eh
Thermal correction to Gibbs Free Energy 0.190623 Eh
Sum of electronic and zero-point Energies -665.385699 Eh
Sum of electronic and thermal Energies -665.373459 Eh
Sum of electronic and thermal Enthalpies -665.372515 Eh
Sum of electronic and thermal Free Energies -665.423541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8730 -1.8405 0.2315 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3542 -95.7434 -87.6996 7.5322 3.2103 3.0281

Report data Creative Commons License
This HTML file Creative Commons License