GENERAL INFO

Title: 000022764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16494
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: -871.246456992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0306 4.7429 0.7833 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4375 -97.7944 -103.0894 -10.9316 -2.4817 -1.8471

JOB |

Energies

Energy Value Units
SCF Done: -871.246455856 Eh
Zero-point correction 0.180889 Eh
Thermal correction to Energy 0.195287 Eh
Thermal correction to Enthalpy 0.196231 Eh
Thermal correction to Gibbs Free Energy 0.137634 Eh
Sum of electronic and zero-point Energies -871.065566 Eh
Sum of electronic and thermal Energies -871.051169 Eh
Sum of electronic and thermal Enthalpies -871.050225 Eh
Sum of electronic and thermal Free Energies -871.108821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 4.7394 0.8223 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4216 -97.4343 -103.0983 -10.9597 -2.5513 -1.7228

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