GENERAL INFO

Title: 000132876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 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: -734.948165405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5683 -3.1865 0.0000 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2955 -85.5943 -86.0042 15.2260 -0.0008 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -734.948165328 Eh
Zero-point correction 0.132606 Eh
Thermal correction to Energy 0.143474 Eh
Thermal correction to Enthalpy 0.144418 Eh
Thermal correction to Gibbs Free Energy 0.094676 Eh
Sum of electronic and zero-point Energies -734.815560 Eh
Sum of electronic and thermal Energies -734.804691 Eh
Sum of electronic and thermal Enthalpies -734.803747 Eh
Sum of electronic and thermal Free Energies -734.853489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5668 3.1882 0.0000 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6531 -85.6068 -86.0042 -14.9384 0.0009 0.0011

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