GENERAL INFO

Title: 000110216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.156181665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3768 -2.2486 0.8620 2.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6192 -46.4173 -67.5669 -0.1013 1.1070 -4.0407

JOB |

Energies

Energy Value Units
SCF Done: -569.156203767 Eh
Zero-point correction 0.159670 Eh
Thermal correction to Energy 0.171479 Eh
Thermal correction to Enthalpy 0.172423 Eh
Thermal correction to Gibbs Free Energy 0.121973 Eh
Sum of electronic and zero-point Energies -568.996534 Eh
Sum of electronic and thermal Energies -568.984725 Eh
Sum of electronic and thermal Enthalpies -568.983781 Eh
Sum of electronic and thermal Free Energies -569.034230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7316 -2.4808 -0.0006 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5357 -45.5245 -68.3858 -0.2870 0.0376 0.0076

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