GENERAL INFO

Title: 000118553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -608.193704751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7770 -1.6835 -1.1307 5.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0433 -72.8394 -77.9272 -3.6419 4.5586 2.5166

JOB |

Energies

Energy Value Units
SCF Done: -608.193706445 Eh
Zero-point correction 0.178871 Eh
Thermal correction to Energy 0.190195 Eh
Thermal correction to Enthalpy 0.191139 Eh
Thermal correction to Gibbs Free Energy 0.140917 Eh
Sum of electronic and zero-point Energies -608.014835 Eh
Sum of electronic and thermal Energies -608.003512 Eh
Sum of electronic and thermal Enthalpies -608.002567 Eh
Sum of electronic and thermal Free Energies -608.052790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8835 -1.7176 -0.3667 5.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4754 -72.7346 -79.4514 -3.2606 2.5316 2.1165

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