GENERAL INFO

Title: 000101483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82650
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: -570.098236466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 -3.4478 0.0001 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3043 -63.2529 -75.5037 18.7234 -0.0022 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -570.098238601 Eh
Zero-point correction 0.173165 Eh
Thermal correction to Energy 0.184833 Eh
Thermal correction to Enthalpy 0.185777 Eh
Thermal correction to Gibbs Free Energy 0.135201 Eh
Sum of electronic and zero-point Energies -569.925073 Eh
Sum of electronic and thermal Energies -569.913405 Eh
Sum of electronic and thermal Enthalpies -569.912461 Eh
Sum of electronic and thermal Free Energies -569.963038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9799 -3.4683 -0.0001 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5435 -64.1826 -75.5038 -18.4737 -0.0020 0.0010

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