GENERAL INFO

Title: 000053177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -643.824089448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5296 -2.7097 0.0000 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4203 -91.1412 -82.3490 -9.4228 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -643.824090851 Eh
Zero-point correction 0.142087 Eh
Thermal correction to Energy 0.151730 Eh
Thermal correction to Enthalpy 0.152674 Eh
Thermal correction to Gibbs Free Energy 0.106870 Eh
Sum of electronic and zero-point Energies -643.682004 Eh
Sum of electronic and thermal Energies -643.672361 Eh
Sum of electronic and thermal Enthalpies -643.671417 Eh
Sum of electronic and thermal Free Energies -643.717220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5425 -2.7071 0.0000 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3639 -91.1404 -82.3491 -9.1747 0.0003 -0.0006

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