GENERAL INFO

Title: 000002598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 3
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: -759.382911618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9062 -1.7820 0.6598 5.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8398 -113.0702 -89.8326 8.4913 -4.4441 0.2185

JOB |

Energies

Energy Value Units
SCF Done: -759.382906659 Eh
Zero-point correction 0.194849 Eh
Thermal correction to Energy 0.208691 Eh
Thermal correction to Enthalpy 0.209635 Eh
Thermal correction to Gibbs Free Energy 0.153443 Eh
Sum of electronic and zero-point Energies -759.188057 Eh
Sum of electronic and thermal Energies -759.174215 Eh
Sum of electronic and thermal Enthalpies -759.173271 Eh
Sum of electronic and thermal Free Energies -759.229464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8603 1.8680 -0.7529 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1709 -112.5872 -89.9430 -8.7864 4.7460 1.3917

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