GENERAL INFO

Title: 000119499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92859
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: -608.185261873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5040 0.2711 -0.0188 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1859 -73.7475 -79.6234 -24.6699 0.1408 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -608.185250967 Eh
Zero-point correction 0.178563 Eh
Thermal correction to Energy 0.189352 Eh
Thermal correction to Enthalpy 0.190296 Eh
Thermal correction to Gibbs Free Energy 0.141517 Eh
Sum of electronic and zero-point Energies -608.006688 Eh
Sum of electronic and thermal Energies -607.995899 Eh
Sum of electronic and thermal Enthalpies -607.994955 Eh
Sum of electronic and thermal Free Energies -608.043734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5111 0.2293 -0.0196 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6959 -75.0982 -79.6232 -24.4393 0.1650 0.0239

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