GENERAL INFO

Title: 000181838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -795.286023584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2688 -2.0863 0.6001 6.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2099 -103.0488 -90.6604 1.5273 -7.9178 -0.6940

JOB |

Energies

Energy Value Units
SCF Done: -795.286041945 Eh
Zero-point correction 0.170459 Eh
Thermal correction to Energy 0.183937 Eh
Thermal correction to Enthalpy 0.184881 Eh
Thermal correction to Gibbs Free Energy 0.129583 Eh
Sum of electronic and zero-point Energies -795.115583 Eh
Sum of electronic and thermal Energies -795.102105 Eh
Sum of electronic and thermal Enthalpies -795.101161 Eh
Sum of electronic and thermal Free Energies -795.156459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3085 -1.7438 1.0830 6.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9712 -101.9585 -91.0862 -1.8624 -7.9318 2.1791

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