GENERAL INFO

Title: 000270285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173224
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: -836.731783816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7254 -0.1467 -0.1072 4.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7248 -111.3818 -102.3880 0.1739 -0.9786 -7.9704

JOB |

Energies

Energy Value Units
SCF Done: -836.731802092 Eh
Zero-point correction 0.229223 Eh
Thermal correction to Energy 0.244436 Eh
Thermal correction to Enthalpy 0.245380 Eh
Thermal correction to Gibbs Free Energy 0.185618 Eh
Sum of electronic and zero-point Energies -836.502579 Eh
Sum of electronic and thermal Energies -836.487366 Eh
Sum of electronic and thermal Enthalpies -836.486422 Eh
Sum of electronic and thermal Free Energies -836.546184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7233 -0.1071 -0.1973 4.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5582 -112.6883 -101.0871 -0.1307 -0.2367 -7.0610

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