GENERAL INFO

Title: 000021556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14243
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: -644.891180830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0025 0.0002 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1061 -75.8492 -85.2110 4.7018 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -644.891181434 Eh
Zero-point correction 0.159035 Eh
Thermal correction to Energy 0.170856 Eh
Thermal correction to Enthalpy 0.171800 Eh
Thermal correction to Gibbs Free Energy 0.119119 Eh
Sum of electronic and zero-point Energies -644.732147 Eh
Sum of electronic and thermal Energies -644.720325 Eh
Sum of electronic and thermal Enthalpies -644.719381 Eh
Sum of electronic and thermal Free Energies -644.772062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.0025 0.0002 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1198 -75.8355 -85.2110 4.7463 -0.0003 0.0005

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