GENERAL INFO

Title: 000203134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120900
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: -741.962173207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9606 -2.8628 -1.6070 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4320 -99.0263 -101.4938 -4.1517 -0.6776 -3.6746

JOB |

Energies

Energy Value Units
SCF Done: -741.962140975 Eh
Zero-point correction 0.251542 Eh
Thermal correction to Energy 0.267462 Eh
Thermal correction to Enthalpy 0.268406 Eh
Thermal correction to Gibbs Free Energy 0.204807 Eh
Sum of electronic and zero-point Energies -741.710599 Eh
Sum of electronic and thermal Energies -741.694679 Eh
Sum of electronic and thermal Enthalpies -741.693735 Eh
Sum of electronic and thermal Free Energies -741.757334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9543 -2.9489 -1.4473 3.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8991 -104.1563 -97.1832 3.7648 3.2858 -0.9863

Report data Creative Commons License
This HTML file Creative Commons License