GENERAL INFO

Title: 000076048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47550
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: -644.908338685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2789 -3.7950 -0.0022 8.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2925 -73.8607 -81.9761 7.4660 0.0021 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -644.908338651 Eh
Zero-point correction 0.161015 Eh
Thermal correction to Energy 0.171428 Eh
Thermal correction to Enthalpy 0.172372 Eh
Thermal correction to Gibbs Free Energy 0.124808 Eh
Sum of electronic and zero-point Energies -644.747324 Eh
Sum of electronic and thermal Energies -644.736911 Eh
Sum of electronic and thermal Enthalpies -644.735967 Eh
Sum of electronic and thermal Free Energies -644.783531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3601 3.6349 0.0004 8.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3806 -73.5879 -81.9761 -7.2224 -0.0012 -0.0043

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