GENERAL INFO

Title: 000143203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75790
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: -570.029092549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0228 -7.2341 -0.3299 8.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7439 -75.7979 -72.1176 4.6200 -3.2224 -0.6527

JOB |

Energies

Energy Value Units
SCF Done: -570.029081818 Eh
Zero-point correction 0.171827 Eh
Thermal correction to Energy 0.183073 Eh
Thermal correction to Enthalpy 0.184017 Eh
Thermal correction to Gibbs Free Energy 0.133696 Eh
Sum of electronic and zero-point Energies -569.857255 Eh
Sum of electronic and thermal Energies -569.846009 Eh
Sum of electronic and thermal Enthalpies -569.845064 Eh
Sum of electronic and thermal Free Energies -569.895386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2094 7.1308 0.2342 8.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6922 -75.5393 -72.2479 -5.6509 2.9412 -0.7325

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