GENERAL INFO

Title: 000223328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.370803405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1720 -2.3507 0.3540 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1467 -86.8772 -96.2000 12.5260 -1.2560 2.5097

JOB |

Energies

Energy Value Units
SCF Done: -797.370800631 Eh
Zero-point correction 0.199669 Eh
Thermal correction to Energy 0.213989 Eh
Thermal correction to Enthalpy 0.214933 Eh
Thermal correction to Gibbs Free Energy 0.156868 Eh
Sum of electronic and zero-point Energies -797.171132 Eh
Sum of electronic and thermal Energies -797.156812 Eh
Sum of electronic and thermal Enthalpies -797.155868 Eh
Sum of electronic and thermal Free Energies -797.213933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0866 2.5764 0.4777 7.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8966 -87.5925 -96.5916 13.5831 2.4308 -1.1346

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