GENERAL INFO

Title: 000052013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -664.484444202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4160 1.1464 1.3047 27.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9188 -100.2344 -79.1441 -1.8957 -0.2847 -6.8948

JOB |

Energies

Energy Value Units
SCF Done: -664.484478534 Eh
Zero-point correction 0.213211 Eh
Thermal correction to Energy 0.227444 Eh
Thermal correction to Enthalpy 0.228388 Eh
Thermal correction to Gibbs Free Energy 0.171839 Eh
Sum of electronic and zero-point Energies -664.271268 Eh
Sum of electronic and thermal Energies -664.257035 Eh
Sum of electronic and thermal Enthalpies -664.256090 Eh
Sum of electronic and thermal Free Energies -664.312639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4628 -0.6518 0.0130 27.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9297 -102.3711 -77.0652 0.7950 -0.2562 0.0721

Report data Creative Commons License
This HTML file Creative Commons License