GENERAL INFO

Title: 000198828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -587.370030038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7182 3.5974 1.2553 6.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8705 -62.8729 -63.4343 9.3516 7.2851 2.6136

JOB |

Energies

Energy Value Units
SCF Done: -587.370052987 Eh
Zero-point correction 0.180868 Eh
Thermal correction to Energy 0.191918 Eh
Thermal correction to Enthalpy 0.192862 Eh
Thermal correction to Gibbs Free Energy 0.142283 Eh
Sum of electronic and zero-point Energies -587.189185 Eh
Sum of electronic and thermal Energies -587.178135 Eh
Sum of electronic and thermal Enthalpies -587.177191 Eh
Sum of electronic and thermal Free Energies -587.227770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6248 4.1718 -0.8805 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3732 -58.3493 -66.0447 13.4100 -0.3582 0.2834

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