GENERAL INFO

Title: 000147007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -607.944186771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6391 2.1274 -0.0003 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2618 -60.1375 -86.0843 -1.9377 -0.0018 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -607.944184672 Eh
Zero-point correction 0.166731 Eh
Thermal correction to Energy 0.176684 Eh
Thermal correction to Enthalpy 0.177629 Eh
Thermal correction to Gibbs Free Energy 0.131402 Eh
Sum of electronic and zero-point Energies -607.777454 Eh
Sum of electronic and thermal Energies -607.767500 Eh
Sum of electronic and thermal Enthalpies -607.766556 Eh
Sum of electronic and thermal Free Energies -607.812783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6304 -2.1463 -0.0003 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9516 -60.2285 -86.0843 -1.7278 0.0017 0.0004

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