GENERAL INFO

Title: 000201284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119626
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: -608.126634338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2233 -2.6640 0.0005 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5109 -61.5380 -76.2213 -7.1828 0.0057 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -608.126634302 Eh
Zero-point correction 0.176531 Eh
Thermal correction to Energy 0.189087 Eh
Thermal correction to Enthalpy 0.190031 Eh
Thermal correction to Gibbs Free Energy 0.137789 Eh
Sum of electronic and zero-point Energies -607.950104 Eh
Sum of electronic and thermal Energies -607.937547 Eh
Sum of electronic and thermal Enthalpies -607.936603 Eh
Sum of electronic and thermal Free Energies -607.988846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2243 2.6627 0.0009 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7562 -61.6083 -76.2213 7.3160 0.0023 -0.0013

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