GENERAL INFO

Title: 000085554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -570.115946240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4457 -2.9454 0.0003 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7890 -68.1544 -75.4673 18.8009 -0.0038 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -570.115959881 Eh
Zero-point correction 0.172255 Eh
Thermal correction to Energy 0.184255 Eh
Thermal correction to Enthalpy 0.185199 Eh
Thermal correction to Gibbs Free Energy 0.134316 Eh
Sum of electronic and zero-point Energies -569.943705 Eh
Sum of electronic and thermal Energies -569.931705 Eh
Sum of electronic and thermal Enthalpies -569.930761 Eh
Sum of electronic and thermal Free Energies -569.981644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 2.9576 -0.0008 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6434 -69.3952 -75.4676 -18.0925 0.0026 -0.0003

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