GENERAL INFO

Title: 000192028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -851.591225375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2075 0.1868 -0.0004 8.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7251 -99.3263 -104.9323 1.8712 -0.0018 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -851.591218238 Eh
Zero-point correction 0.195792 Eh
Thermal correction to Energy 0.209946 Eh
Thermal correction to Enthalpy 0.210890 Eh
Thermal correction to Gibbs Free Energy 0.155192 Eh
Sum of electronic and zero-point Energies -851.395426 Eh
Sum of electronic and thermal Energies -851.381272 Eh
Sum of electronic and thermal Enthalpies -851.380328 Eh
Sum of electronic and thermal Free Energies -851.436026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2096 0.0139 0.0004 8.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9715 -99.2491 -104.9322 -1.1115 0.0020 0.0010

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