GENERAL INFO

Title: 000215747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.400782861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8718 -0.1118 -0.0173 1.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3448 -96.5210 -93.1829 -11.8716 -3.6309 -0.8764

JOB |

Energies

Energy Value Units
SCF Done: -759.400772542 Eh
Zero-point correction 0.191879 Eh
Thermal correction to Energy 0.205630 Eh
Thermal correction to Enthalpy 0.206575 Eh
Thermal correction to Gibbs Free Energy 0.150284 Eh
Sum of electronic and zero-point Energies -759.208893 Eh
Sum of electronic and thermal Energies -759.195142 Eh
Sum of electronic and thermal Enthalpies -759.194198 Eh
Sum of electronic and thermal Free Energies -759.250489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8748 0.0057 -0.0073 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9876 -95.2638 -92.9744 -13.5153 -0.0206 -0.0120

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