GENERAL INFO

Title: 000192744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 4
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: -871.428651561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2999 -102.5889 -103.7935 18.4786 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -871.428647156 Eh
Zero-point correction 0.181462 Eh
Thermal correction to Energy 0.196298 Eh
Thermal correction to Enthalpy 0.197242 Eh
Thermal correction to Gibbs Free Energy 0.137726 Eh
Sum of electronic and zero-point Energies -871.247185 Eh
Sum of electronic and thermal Energies -871.232349 Eh
Sum of electronic and thermal Enthalpies -871.231405 Eh
Sum of electronic and thermal Free Energies -871.290921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8452 -103.0436 -103.7934 18.3460 -0.0001 -0.0001

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