GENERAL INFO

Title: 000273835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O
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: -589.445936130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5030 -6.2809 -0.0733 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9799 -75.8296 -77.9942 -18.2022 -0.2227 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -589.445937888 Eh
Zero-point correction 0.212637 Eh
Thermal correction to Energy 0.224760 Eh
Thermal correction to Enthalpy 0.225704 Eh
Thermal correction to Gibbs Free Energy 0.173245 Eh
Sum of electronic and zero-point Energies -589.233301 Eh
Sum of electronic and thermal Energies -589.221178 Eh
Sum of electronic and thermal Enthalpies -589.220234 Eh
Sum of electronic and thermal Free Energies -589.272693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5325 6.2742 -0.0131 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0401 -76.1649 -77.9929 18.0980 -0.0544 -0.0031

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