GENERAL INFO

Title: 000261497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.624308671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 2.7487 3.3721 4.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5410 -105.8519 -105.0226 -10.4978 -11.6422 -4.4922

JOB |

Energies

Energy Value Units
SCF Done: -836.624345611 Eh
Zero-point correction 0.228166 Eh
Thermal correction to Energy 0.243438 Eh
Thermal correction to Enthalpy 0.244382 Eh
Thermal correction to Gibbs Free Energy 0.183512 Eh
Sum of electronic and zero-point Energies -836.396179 Eh
Sum of electronic and thermal Energies -836.380908 Eh
Sum of electronic and thermal Enthalpies -836.379964 Eh
Sum of electronic and thermal Free Energies -836.440834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2336 -4.1074 1.4149 4.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4390 -109.6890 -99.1211 -15.9717 6.2290 -1.3986

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