GENERAL INFO

Title: 000075597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 5
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: -946.359805583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5021 4.3438 0.5537 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1960 -124.0937 -102.1895 12.0194 -2.9603 1.3296

JOB |

Energies

Energy Value Units
SCF Done: -946.359773778 Eh
Zero-point correction 0.183576 Eh
Thermal correction to Energy 0.199306 Eh
Thermal correction to Enthalpy 0.200250 Eh
Thermal correction to Gibbs Free Energy 0.137608 Eh
Sum of electronic and zero-point Energies -946.176198 Eh
Sum of electronic and thermal Energies -946.160468 Eh
Sum of electronic and thermal Enthalpies -946.159524 Eh
Sum of electronic and thermal Free Energies -946.222166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7971 -3.8934 -0.3090 7.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3840 -124.7681 -102.4653 12.0785 3.2988 -3.7008

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