GENERAL INFO

Title: 000070047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 3
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: -834.231544429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7400 0.8413 -0.0004 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8562 -95.5462 -105.5497 2.6146 0.0033 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -834.231542971 Eh
Zero-point correction 0.183659 Eh
Thermal correction to Energy 0.197098 Eh
Thermal correction to Enthalpy 0.198042 Eh
Thermal correction to Gibbs Free Energy 0.142067 Eh
Sum of electronic and zero-point Energies -834.047884 Eh
Sum of electronic and thermal Energies -834.034445 Eh
Sum of electronic and thermal Enthalpies -834.033501 Eh
Sum of electronic and thermal Free Energies -834.089476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7463 -0.7894 -0.0004 6.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6290 -95.6181 -105.5497 2.7335 -0.0032 0.0007

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