GENERAL INFO

Title: 000150141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -644.975853655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7095 0.4094 -0.4091 6.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7605 -72.6498 -83.7246 0.5317 0.8757 2.9430

JOB |

Energies

Energy Value Units
SCF Done: -644.975839879 Eh
Zero-point correction 0.162337 Eh
Thermal correction to Energy 0.173212 Eh
Thermal correction to Enthalpy 0.174156 Eh
Thermal correction to Gibbs Free Energy 0.125574 Eh
Sum of electronic and zero-point Energies -644.813503 Eh
Sum of electronic and thermal Energies -644.802628 Eh
Sum of electronic and thermal Enthalpies -644.801684 Eh
Sum of electronic and thermal Free Energies -644.850266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7302 -0.2366 0.0070 6.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9946 -71.7880 -84.5491 1.0737 0.0224 0.0103

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