GENERAL INFO

Title: 000267867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164850
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: -609.347584925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8831 -3.2626 0.4714 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4527 -65.1085 -81.3481 -10.7933 -0.3818 -1.2682

JOB |

Energies

Energy Value Units
SCF Done: -609.347608553 Eh
Zero-point correction 0.200000 Eh
Thermal correction to Energy 0.212737 Eh
Thermal correction to Enthalpy 0.213681 Eh
Thermal correction to Gibbs Free Energy 0.161134 Eh
Sum of electronic and zero-point Energies -609.147608 Eh
Sum of electronic and thermal Energies -609.134872 Eh
Sum of electronic and thermal Enthalpies -609.133927 Eh
Sum of electronic and thermal Free Energies -609.186474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2068 3.0891 0.0004 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8627 -62.9280 -81.5569 10.2448 -0.0108 0.0236

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