GENERAL INFO

Title: 000065556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38443
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: -871.279816228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4615 -5.6828 1.5263 6.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4177 -102.8245 -103.6270 21.6973 0.8060 -5.6880

JOB |

Energies

Energy Value Units
SCF Done: -871.279785097 Eh
Zero-point correction 0.180196 Eh
Thermal correction to Energy 0.194415 Eh
Thermal correction to Enthalpy 0.195359 Eh
Thermal correction to Gibbs Free Energy 0.139117 Eh
Sum of electronic and zero-point Energies -871.099590 Eh
Sum of electronic and thermal Energies -871.085370 Eh
Sum of electronic and thermal Enthalpies -871.084426 Eh
Sum of electronic and thermal Free Energies -871.140668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6080 5.5914 1.5247 6.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8282 -102.0439 -103.6856 21.9031 -0.9114 5.4549

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