GENERAL INFO

Title: 000122712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -887.320140346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9819 -2.1230 0.0700 6.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1132 -106.6812 -95.5042 -8.4512 0.1643 0.4143

JOB |

Energies

Energy Value Units
SCF Done: -887.320103626 Eh
Zero-point correction 0.167582 Eh
Thermal correction to Energy 0.181526 Eh
Thermal correction to Enthalpy 0.182470 Eh
Thermal correction to Gibbs Free Energy 0.123890 Eh
Sum of electronic and zero-point Energies -887.152522 Eh
Sum of electronic and thermal Energies -887.138578 Eh
Sum of electronic and thermal Enthalpies -887.137634 Eh
Sum of electronic and thermal Free Energies -887.196213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9743 -2.1156 0.3631 6.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3629 -106.2789 -95.8246 -8.4584 1.3420 1.9047

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