GENERAL INFO

Title: 000074024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -869.134272762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8609 -3.9138 -0.0005 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3280 -121.8720 -96.0552 -3.1012 -0.0109 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -869.134281409 Eh
Zero-point correction 0.151596 Eh
Thermal correction to Energy 0.165040 Eh
Thermal correction to Enthalpy 0.165985 Eh
Thermal correction to Gibbs Free Energy 0.109987 Eh
Sum of electronic and zero-point Energies -868.982686 Eh
Sum of electronic and thermal Energies -868.969241 Eh
Sum of electronic and thermal Enthalpies -868.968297 Eh
Sum of electronic and thermal Free Energies -869.024294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 3.8717 0.0005 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2084 -121.8395 -96.0555 1.0513 0.0108 -0.0027

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