GENERAL INFO

Title: 000295676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186866
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: -797.353853686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0090 -0.9081 0.0406 6.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6117 -98.3520 -91.1254 -2.7029 0.1343 0.2868

JOB |

Energies

Energy Value Units
SCF Done: -797.353852100 Eh
Zero-point correction 0.199090 Eh
Thermal correction to Energy 0.213368 Eh
Thermal correction to Enthalpy 0.214313 Eh
Thermal correction to Gibbs Free Energy 0.153203 Eh
Sum of electronic and zero-point Energies -797.154762 Eh
Sum of electronic and thermal Energies -797.140484 Eh
Sum of electronic and thermal Enthalpies -797.139539 Eh
Sum of electronic and thermal Free Energies -797.200649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0098 0.9041 -0.0030 6.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7540 -98.3514 -91.1143 -2.5981 0.0355 -0.0325

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