GENERAL INFO

Title: 000072510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -910.521721009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9091 5.3331 -0.9327 12.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5344 -111.9898 -112.2925 9.6423 1.6409 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -910.521746014 Eh
Zero-point correction 0.208471 Eh
Thermal correction to Energy 0.224115 Eh
Thermal correction to Enthalpy 0.225059 Eh
Thermal correction to Gibbs Free Energy 0.165130 Eh
Sum of electronic and zero-point Energies -910.313275 Eh
Sum of electronic and thermal Energies -910.297631 Eh
Sum of electronic and thermal Enthalpies -910.296687 Eh
Sum of electronic and thermal Free Energies -910.356616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4567 -4.1306 0.0210 12.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8730 -110.3188 -112.4309 12.2277 0.1512 -0.0921

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