GENERAL INFO

Title: 000151359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94425
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: -871.236059187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9124 -0.0003 -0.0005 5.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0213 -129.8424 -94.4813 -0.0019 -0.0021 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -871.236059186 Eh
Zero-point correction 0.180144 Eh
Thermal correction to Energy 0.193935 Eh
Thermal correction to Enthalpy 0.194879 Eh
Thermal correction to Gibbs Free Energy 0.137871 Eh
Sum of electronic and zero-point Energies -871.055915 Eh
Sum of electronic and thermal Energies -871.042125 Eh
Sum of electronic and thermal Enthalpies -871.041180 Eh
Sum of electronic and thermal Free Energies -871.098188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9124 0.0004 -0.0005 5.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0809 -129.8424 -94.4813 -0.0017 0.0018 -0.0097

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