GENERAL INFO

Title: 000178830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 1
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: -609.050013698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -1.7102 0.0089 1.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5190 -79.3798 -82.0385 -6.1522 -2.7429 -4.6687

JOB |

Energies

Energy Value Units
SCF Done: -609.050025206 Eh
Zero-point correction 0.186126 Eh
Thermal correction to Energy 0.197693 Eh
Thermal correction to Enthalpy 0.198638 Eh
Thermal correction to Gibbs Free Energy 0.147968 Eh
Sum of electronic and zero-point Energies -608.863900 Eh
Sum of electronic and thermal Energies -608.852332 Eh
Sum of electronic and thermal Enthalpies -608.851388 Eh
Sum of electronic and thermal Free Energies -608.902057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 1.2310 1.1885 1.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5654 -75.8740 -85.5603 2.4377 6.0025 1.2559

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