GENERAL INFO

Title: 000097021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.235696258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5456 2.0901 -0.2159 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3688 -91.8293 -85.2830 10.5809 -0.2756 5.3428

JOB |

Energies

Energy Value Units
SCF Done: -684.235672831 Eh
Zero-point correction 0.189400 Eh
Thermal correction to Energy 0.202518 Eh
Thermal correction to Enthalpy 0.203462 Eh
Thermal correction to Gibbs Free Energy 0.148060 Eh
Sum of electronic and zero-point Energies -684.046273 Eh
Sum of electronic and thermal Energies -684.033155 Eh
Sum of electronic and thermal Enthalpies -684.032211 Eh
Sum of electronic and thermal Free Energies -684.087613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3999 -2.1982 0.1151 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8270 -94.1200 -84.7121 -8.9244 -0.8441 4.8381

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