GENERAL INFO

Title: 000069688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 1 O 3
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: -548.294026421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3169 -2.6765 -0.0003 6.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4685 -72.1371 -60.4759 -4.4778 -0.0003 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -548.294027177 Eh
Zero-point correction 0.087674 Eh
Thermal correction to Energy 0.095519 Eh
Thermal correction to Enthalpy 0.096463 Eh
Thermal correction to Gibbs Free Energy 0.054678 Eh
Sum of electronic and zero-point Energies -548.206353 Eh
Sum of electronic and thermal Energies -548.198508 Eh
Sum of electronic and thermal Enthalpies -548.197564 Eh
Sum of electronic and thermal Free Energies -548.239349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4079 2.4505 0.0003 6.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7205 -72.4809 -60.4759 4.0845 -0.0001 -0.0017

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