GENERAL INFO

Title: 000242182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O5
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: -1022.65161407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8144 -0.5976 -0.1498 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9736 -104.5028 -135.2700 4.3347 -8.5100 -1.2384

JOB |

Energies

Energy Value Units
SCF Done: -1022.65160186 Eh
Zero-point correction 0.194999 Eh
Thermal correction to Energy 0.212295 Eh
Thermal correction to Enthalpy 0.213239 Eh
Thermal correction to Gibbs Free Energy 0.148489 Eh
Sum of electronic and zero-point Energies -1022.456603 Eh
Sum of electronic and thermal Energies -1022.439307 Eh
Sum of electronic and thermal Enthalpies -1022.438363 Eh
Sum of electronic and thermal Free Energies -1022.503113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8253 0.5679 -0.1981 1.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8897 -104.4436 -135.4184 5.3688 7.4107 -1.8495

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