GENERAL INFO

Title: 000198626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119296
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: -759.278917124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8353 2.2518 0.0709 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6094 -115.2373 -93.6907 3.6829 1.2603 -1.4438

JOB |

Energies

Energy Value Units
SCF Done: -759.278895914 Eh
Zero-point correction 0.193465 Eh
Thermal correction to Energy 0.207025 Eh
Thermal correction to Enthalpy 0.207969 Eh
Thermal correction to Gibbs Free Energy 0.151817 Eh
Sum of electronic and zero-point Energies -759.085431 Eh
Sum of electronic and thermal Energies -759.071871 Eh
Sum of electronic and thermal Enthalpies -759.070926 Eh
Sum of electronic and thermal Free Energies -759.127079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9760 2.0626 -0.0659 3.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4907 -114.3889 -93.5658 6.0269 1.4551 -0.4759

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