GENERAL INFO

Title: 000069190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -568.918754682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4351 -6.1008 2.9886 7.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4187 -66.1958 -71.6181 -14.7679 9.0797 1.2789

JOB |

Energies

Energy Value Units
SCF Done: -568.918746190 Eh
Zero-point correction 0.151135 Eh
Thermal correction to Energy 0.161887 Eh
Thermal correction to Enthalpy 0.162832 Eh
Thermal correction to Gibbs Free Energy 0.113491 Eh
Sum of electronic and zero-point Energies -568.767611 Eh
Sum of electronic and thermal Energies -568.756859 Eh
Sum of electronic and thermal Enthalpies -568.755915 Eh
Sum of electronic and thermal Free Energies -568.805255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2763 -6.0189 3.2669 7.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2519 -68.0401 -71.1696 -13.4786 9.6798 1.1628

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