GENERAL INFO

Title: 000186799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112190
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: -608.174658232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1291 -4.6981 -0.0074 5.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5827 -63.4607 -79.6335 11.1023 0.0231 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -608.174657476 Eh
Zero-point correction 0.178371 Eh
Thermal correction to Energy 0.189744 Eh
Thermal correction to Enthalpy 0.190688 Eh
Thermal correction to Gibbs Free Energy 0.140877 Eh
Sum of electronic and zero-point Energies -607.996286 Eh
Sum of electronic and thermal Energies -607.984914 Eh
Sum of electronic and thermal Enthalpies -607.983969 Eh
Sum of electronic and thermal Free Energies -608.033780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1634 4.6750 0.0002 5.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7323 -64.0112 -79.6336 -10.9152 -0.0010 -0.0006

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