GENERAL INFO

Title: 000206369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.373688506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8790 3.5140 -0.0345 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7994 -82.5908 -75.2676 -7.4558 -0.0418 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -609.373693312 Eh
Zero-point correction 0.202011 Eh
Thermal correction to Energy 0.213602 Eh
Thermal correction to Enthalpy 0.214546 Eh
Thermal correction to Gibbs Free Energy 0.164547 Eh
Sum of electronic and zero-point Energies -609.171682 Eh
Sum of electronic and thermal Energies -609.160091 Eh
Sum of electronic and thermal Enthalpies -609.159147 Eh
Sum of electronic and thermal Free Energies -609.209147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0428 3.3244 -0.0035 5.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0833 -83.4698 -75.2654 -6.9486 -0.0084 0.0038

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