GENERAL INFO

Title: 000185908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 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: -983.257635203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9594 0.4574 -0.0001 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4993 -117.5160 -111.6317 14.1214 0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -983.257635930 Eh
Zero-point correction 0.168772 Eh
Thermal correction to Energy 0.183927 Eh
Thermal correction to Enthalpy 0.184871 Eh
Thermal correction to Gibbs Free Energy 0.125010 Eh
Sum of electronic and zero-point Energies -983.088863 Eh
Sum of electronic and thermal Energies -983.073709 Eh
Sum of electronic and thermal Enthalpies -983.072765 Eh
Sum of electronic and thermal Free Energies -983.132626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9610 -0.4509 0.0001 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5691 -117.4463 -111.6317 -14.0202 -0.0005 0.0004

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