GENERAL INFO

Title: 000095945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64700
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: -570.014828175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9987 -1.9311 0.1157 7.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1335 -60.5771 -74.2891 -1.0074 0.7102 1.5939

JOB |

Energies

Energy Value Units
SCF Done: -570.014816146 Eh
Zero-point correction 0.171260 Eh
Thermal correction to Energy 0.182992 Eh
Thermal correction to Enthalpy 0.183936 Eh
Thermal correction to Gibbs Free Energy 0.134043 Eh
Sum of electronic and zero-point Energies -569.843556 Eh
Sum of electronic and thermal Energies -569.831825 Eh
Sum of electronic and thermal Enthalpies -569.830880 Eh
Sum of electronic and thermal Free Energies -569.880773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0432 1.7632 -0.1031 7.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3090 -61.0328 -74.0561 -1.0378 -0.5770 -2.4639

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