GENERAL INFO

Title: 000054617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 7 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: -917.751279269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9732 1.7582 -0.0010 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7439 -124.8638 -117.6046 -10.3335 0.0057 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -917.751280671 Eh
Zero-point correction 0.171658 Eh
Thermal correction to Energy 0.188880 Eh
Thermal correction to Enthalpy 0.189825 Eh
Thermal correction to Gibbs Free Energy 0.124718 Eh
Sum of electronic and zero-point Energies -917.579622 Eh
Sum of electronic and thermal Energies -917.562400 Eh
Sum of electronic and thermal Enthalpies -917.561456 Eh
Sum of electronic and thermal Free Energies -917.626563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9648 1.7723 -0.0005 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6985 -124.8946 -117.6046 10.0077 0.0033 0.0006

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