GENERAL INFO

Title: 000167738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103298
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: -608.061543943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7745 0.2001 0.3410 9.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9493 -69.0831 -76.7394 -0.4737 0.9061 0.0908

JOB |

Energies

Energy Value Units
SCF Done: -608.061548661 Eh
Zero-point correction 0.178812 Eh
Thermal correction to Energy 0.190226 Eh
Thermal correction to Enthalpy 0.191170 Eh
Thermal correction to Gibbs Free Energy 0.140941 Eh
Sum of electronic and zero-point Energies -607.882737 Eh
Sum of electronic and thermal Energies -607.871323 Eh
Sum of electronic and thermal Enthalpies -607.870379 Eh
Sum of electronic and thermal Free Energies -607.920607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7791 -0.1979 0.1645 9.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7875 -69.0844 -76.7788 -0.5190 -0.9874 -0.0879

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