GENERAL INFO

Title: 000096690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -984.439572318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6166 2.7254 -2.9317 5.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8906 -123.6443 -115.0539 -18.1438 -18.1606 -5.9757

JOB |

Energies

Energy Value Units
SCF Done: -984.439569305 Eh
Zero-point correction 0.190019 Eh
Thermal correction to Energy 0.206344 Eh
Thermal correction to Enthalpy 0.207288 Eh
Thermal correction to Gibbs Free Energy 0.143664 Eh
Sum of electronic and zero-point Energies -984.249550 Eh
Sum of electronic and thermal Energies -984.233226 Eh
Sum of electronic and thermal Enthalpies -984.232281 Eh
Sum of electronic and thermal Free Energies -984.295905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6522 0.9810 3.8474 5.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8666 -121.3226 -112.1301 23.5338 -3.5093 -3.0555

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