GENERAL INFO

Title: 000060743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 8
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: -821.522484621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9824 8.8721 0.0066 9.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9374 -111.0577 -103.8121 13.4610 0.0580 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -821.522489599 Eh
Zero-point correction 0.162074 Eh
Thermal correction to Energy 0.174411 Eh
Thermal correction to Enthalpy 0.175355 Eh
Thermal correction to Gibbs Free Energy 0.122130 Eh
Sum of electronic and zero-point Energies -821.360415 Eh
Sum of electronic and thermal Energies -821.348079 Eh
Sum of electronic and thermal Enthalpies -821.347135 Eh
Sum of electronic and thermal Free Energies -821.400360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7296 -8.9531 -0.0029 9.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0494 -111.9918 -103.8117 -12.4287 -0.0520 0.0079

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