GENERAL INFO

Title: 000289771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183122
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: -797.405613391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7255 1.9210 -0.0013 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2832 -85.2392 -100.4030 -17.1579 0.0097 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -797.405631097 Eh
Zero-point correction 0.199652 Eh
Thermal correction to Energy 0.213386 Eh
Thermal correction to Enthalpy 0.214331 Eh
Thermal correction to Gibbs Free Energy 0.158030 Eh
Sum of electronic and zero-point Energies -797.205979 Eh
Sum of electronic and thermal Energies -797.192245 Eh
Sum of electronic and thermal Enthalpies -797.191301 Eh
Sum of electronic and thermal Free Energies -797.247601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6637 1.9749 0.0005 2.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2871 -85.9881 -100.4027 18.3161 -0.0012 -0.0008

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