GENERAL INFO

Title: 000085075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -794.010876922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9309 6.3053 0.0034 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7425 -88.2764 -90.9098 17.1689 0.0221 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -794.010879571 Eh
Zero-point correction 0.146724 Eh
Thermal correction to Energy 0.158535 Eh
Thermal correction to Enthalpy 0.159480 Eh
Thermal correction to Gibbs Free Energy 0.107619 Eh
Sum of electronic and zero-point Energies -793.864155 Eh
Sum of electronic and thermal Energies -793.852344 Eh
Sum of electronic and thermal Enthalpies -793.851400 Eh
Sum of electronic and thermal Free Energies -793.903261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7346 6.3312 -0.0034 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7883 -86.2110 -90.9098 -17.2650 0.0223 0.0066

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