GENERAL INFO

Title: 000088019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -589.447700536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5168 -2.0488 -0.3720 5.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3030 -74.5478 -80.4751 3.7361 -0.1863 -2.3284

JOB |

Energies

Energy Value Units
SCF Done: -589.447722217 Eh
Zero-point correction 0.212903 Eh
Thermal correction to Energy 0.226632 Eh
Thermal correction to Enthalpy 0.227576 Eh
Thermal correction to Gibbs Free Energy 0.172099 Eh
Sum of electronic and zero-point Energies -589.234819 Eh
Sum of electronic and thermal Energies -589.221091 Eh
Sum of electronic and thermal Enthalpies -589.220146 Eh
Sum of electronic and thermal Free Energies -589.275623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4332 -2.2514 0.4238 5.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2681 -75.4025 -80.4411 -4.0272 -0.3675 2.5351

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