GENERAL INFO

Title: 000079363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -850.215508311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8080 -1.5890 -0.0002 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1820 -105.1404 -103.9292 16.7680 -0.0018 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -850.215509832 Eh
Zero-point correction 0.170966 Eh
Thermal correction to Energy 0.184446 Eh
Thermal correction to Enthalpy 0.185390 Eh
Thermal correction to Gibbs Free Energy 0.130294 Eh
Sum of electronic and zero-point Energies -850.044543 Eh
Sum of electronic and thermal Energies -850.031064 Eh
Sum of electronic and thermal Enthalpies -850.030120 Eh
Sum of electronic and thermal Free Energies -850.085216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7466 -1.7639 0.0002 5.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8666 -103.8766 -103.9296 -16.5239 -0.0020 -0.0034

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