GENERAL INFO

Title: 000097559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 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: -924.436719354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6508 1.4853 0.0570 7.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7808 -114.0444 -100.3471 0.0023 0.0068 0.4793

JOB |

Energies

Energy Value Units
SCF Done: -924.436719188 Eh
Zero-point correction 0.166368 Eh
Thermal correction to Energy 0.181432 Eh
Thermal correction to Enthalpy 0.182376 Eh
Thermal correction to Gibbs Free Energy 0.122336 Eh
Sum of electronic and zero-point Energies -924.270351 Eh
Sum of electronic and thermal Energies -924.255288 Eh
Sum of electronic and thermal Enthalpies -924.254343 Eh
Sum of electronic and thermal Free Energies -924.314384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6543 1.4687 -0.0009 7.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2488 -114.0358 -100.3324 0.0150 0.0055 -0.0221

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